5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide

C27H28ClN3O2 — CID 20886280

IUPAC5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide
SMILESO=C(NC1CCCCCC1)C1c2cccn2-c2cc(Cl)ccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H28ClN3O2/c28-20-14-15-22-24(17-20)30-16-8-13-23(30)25(26(32)29-21-11-6-1-2-7-12-21)31(27(22)33)18-19-9-4-3-5-10-19/h3-5,8-10,13-17,21,25H,1-2,6-7,11-12,18H2,(H,29,32)
InChIKeyXFZAGBLGQARKPZ-UHFFFAOYSA-N
MW461.99 g/mol
LogP5.67
Rot. Bonds4

About 5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide

5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide (PubChem CID 20886280) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is 5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide
PubChem CID20886280
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC Name5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide
SMILESO=C(NC1CCCCCC1)C1c2cccn2-c2cc(Cl)ccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C27H28ClN3O2/c28-20-14-15-22-24(17-20)30-16-8-13-23(30)25(26(32)29-21-11-6-1-2-7-12-21)31(27(22)33)18-19-9-4-3-5-10-19/h3-5,8-10,13-17,21,25H,1-2,6-7,11-12,18H2,(H,29,32)
InChIKeyXFZAGBLGQARKPZ-UHFFFAOYSA-N
XLogP5.67
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide?
The IUPAC name of 5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide (CID 20886280) is 5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide.
What is the SMILES notation for 5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide?
The canonical SMILES for 5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide is O=C(NC1CCCCCC1)C1c2cccn2-c2cc(Cl)ccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of 5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide?
The InChIKey is XFZAGBLGQARKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c28-20-14-15-22-24(17-20)30-16-8-13-23(30)25(26(32)29-21-11-6-1-2-7-12-21)31(27(22)33)18-19-9-4-3-5-10-19/h3-5,8-10,13-17,21,25H,1-2,6-7,11-12,18H2,(H,29,32).
What are the key properties of 5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide?
5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide has a molecular weight of 461.99 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-9-chloro-N-cycloheptyl-6-oxo-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxamide is sourced from PubChem (CID 20886280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).