C#CCCC(=O)N1C2=CC=CC=C2C(=O)NC3=C1N=CC=C3
Name: 11-pent-4-ynoyl-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILES: C#CCCC(=O)N1C2=CC=CC=C2C(=O)NC3=C1N=CC=C3

Molecular Processing

Molecular formula
C17H13N3O2
Molecular weight
291.31
Exact mass
291.1008
XLogP
2.73
TPSA
62.3
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
2
Heavy atoms
22
Rings
3
Aromatic rings
2
Saturated rings
0
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.118
Molar refractivity
83.85

Supplementary Information

InChIKey: QBXYMJYVPXSIRC-UHFFFAOYSA-N
Synonyme
SCHEMBL10663557QBXYMJYVPXSIRC-UHFFFAOYSA-N5,11-Dihydro-11-[1-oxo-4-pentynyl]-6H-pyrido[2,3-b][1,4]-benzodiazepin-6-on5,11-dihydro-11-[1-oxo-4-pentynyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one
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