CCCN(CCC)C(=O)C1=CC2=C(C=C(C=C2)Br)N=C(C1)NC(=O)OC(C)(C)C
CAS: 1226791-82-7
Name: tert-butyl N-[8-bromo-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate
SMILES: CCCN(CCC)C(=O)C1=CC2=C(C=C(C=C2)Br)N=C(C1)NC(=O)OC(C)(C)C

Molecular Processing

Molecular formula
C22H30BrN3O3
Molecular weight
464.4
Exact mass
463.1471
XLogP
5.44
TPSA
71
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
5
Heavy atoms
29
Rings
2
Aromatic rings
1
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.5
Molar refractivity
120.36

Supplementary Information

InChIKey: XTXSHYWOXQLMFY-UHFFFAOYSA-N
Synonyme
1226791-82-7tert-Butyl (8-bromo-4-(dipropylcarbamoyl)-3H-benzo[b]azepin-2-yl)carbamatetert-butyl N-[8-bromo-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamateC22H30BrN3O3SCHEMBL17843455XTXSHYWOXQLMFY-UHFFFAOYSA-NSB17736CS-0092342C91517F611197tert-butyl (1E,4E)-8-bromo-4-(dipropylcarbamoyl)-3H-benzo[b]azepin-2-ylcarbamate
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