3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C17H19N3O — CID 103314544

IUPAC3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1n1cnc2c1CCCC2
InChIInChI=1S/C17H19N3O/c21-17-16(10-9-12-5-1-2-6-13(12)19-17)20-11-18-14-7-3-4-8-15(14)20/h1-2,5-6,11,16H,3-4,7-10H2,(H,19,21)
InChIKeyLAOLDADEVNWMAY-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.89
Rot. Bonds1

About 3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103314544) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103314544
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1n1cnc2c1CCCC2
InChIInChI=1S/C17H19N3O/c21-17-16(10-9-12-5-1-2-6-13(12)19-17)20-11-18-14-7-3-4-8-15(14)20/h1-2,5-6,11,16H,3-4,7-10H2,(H,19,21)
InChIKeyLAOLDADEVNWMAY-UHFFFAOYSA-N
XLogP2.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

(3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 51721884
3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313864
2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
CID 92977923
(3R)-3-(6-fluoro-4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 51720999
1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide
CID 103314511
3-(3-oxopiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313630
(3S)-3-(4-hydroxypiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124681414
3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314517
6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione
CID 11820613
(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid
CID 129427540
3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 122145878
3-[2-(hydroxymethyl)azepan-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313934

Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103314544) is 3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1n1cnc2c1CCCC2.
What is the InChIKey of 3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is LAOLDADEVNWMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c21-17-16(10-9-12-5-1-2-6-13(12)19-17)20-11-18-14-7-3-4-8-15(14)20/h1-2,5-6,11,16H,3-4,7-10H2,(H,19,21).
What are the key properties of 3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 281.36 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103314544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).