11-(3-hexyliminopropyl)-2,6-dimethylpyrido[3,2-c][1,5]benzodiazepin-5-one

C23H30N4O — CID 70605320

IUPAC11-(3-hexyliminopropyl)-2,6-dimethylpyrido[3,2-c][1,5]benzodiazepin-5-one
SMILESCCCCCC/N=C/CCN1c2ccccc2N(C)C(=O)c2ccc(C)nc21
InChIInChI=1S/C23H30N4O/c1-4-5-6-9-15-24-16-10-17-27-21-12-8-7-11-20(21)26(3)23(28)19-14-13-18(2)25-22(19)27/h7-8,11-14,16H,4-6,9-10,15,17H2,1-3H3/b24-16+
InChIKeyOOLPGUOCGPJDBO-LFVJCYFKSA-N
MW378.52 g/mol
LogP5.16
Rot. Bonds8

About 11-(3-hexyliminopropyl)-2,6-dimethylpyrido[3,2-c][1,5]benzodiazepin-5-one

11-(3-hexyliminopropyl)-2,6-dimethylpyrido[3,2-c][1,5]benzodiazepin-5-one (PubChem CID 70605320) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 11-(3-hexyliminopropyl)-2,6-dimethylpyrido[3,2-c][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name11-(3-hexyliminopropyl)-2,6-dimethylpyrido[3,2-c][1,5]benzodiazepin-5-one
PubChem CID70605320
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name11-(3-hexyliminopropyl)-2,6-dimethylpyrido[3,2-c][1,5]benzodiazepin-5-one
SMILESCCCCCC/N=C/CCN1c2ccccc2N(C)C(=O)c2ccc(C)nc21
InChIInChI=1S/C23H30N4O/c1-4-5-6-9-15-24-16-10-17-27-21-12-8-7-11-20(21)26(3)23(28)19-14-13-18(2)25-22(19)27/h7-8,11-14,16H,4-6,9-10,15,17H2,1-3H3/b24-16+
InChIKeyOOLPGUOCGPJDBO-LFVJCYFKSA-N
XLogP5.16
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(3-hexyliminopropyl)-2,6-dimethylpyrido[3,2-c][1,5]benzodiazepin-5-one?
The IUPAC name of 11-(3-hexyliminopropyl)-2,6-dimethylpyrido[3,2-c][1,5]benzodiazepin-5-one (CID 70605320) is 11-(3-hexyliminopropyl)-2,6-dimethylpyrido[3,2-c][1,5]benzodiazepin-5-one.
What is the SMILES notation for 11-(3-hexyliminopropyl)-2,6-dimethylpyrido[3,2-c][1,5]benzodiazepin-5-one?
The canonical SMILES for 11-(3-hexyliminopropyl)-2,6-dimethylpyrido[3,2-c][1,5]benzodiazepin-5-one is CCCCCC/N=C/CCN1c2ccccc2N(C)C(=O)c2ccc(C)nc21.
What is the InChIKey of 11-(3-hexyliminopropyl)-2,6-dimethylpyrido[3,2-c][1,5]benzodiazepin-5-one?
The InChIKey is OOLPGUOCGPJDBO-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H30N4O/c1-4-5-6-9-15-24-16-10-17-27-21-12-8-7-11-20(21)26(3)23(28)19-14-13-18(2)25-22(19)27/h7-8,11-14,16H,4-6,9-10,15,17H2,1-3H3/b24-16+.
What are the key properties of 11-(3-hexyliminopropyl)-2,6-dimethylpyrido[3,2-c][1,5]benzodiazepin-5-one?
11-(3-hexyliminopropyl)-2,6-dimethylpyrido[3,2-c][1,5]benzodiazepin-5-one has a molecular weight of 378.52 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-hexyliminopropyl)-2,6-dimethylpyrido[3,2-c][1,5]benzodiazepin-5-one is sourced from PubChem (CID 70605320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).