N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide

C27H23N3O2 — CID 10764664

IUPACN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIInChI=1S/C27H23N3O2/c1-19-7-2-4-10-24(19)26(31)28-22-14-12-20(13-15-22)27(32)30-18-23-9-6-16-29(23)17-21-8-3-5-11-25(21)30/h2-16H,17-18H2,1H3,(H,28,31)
InChIKeyXSBASBOWWXNYNW-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.26
Rot. Bonds3

About N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide

N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide (PubChem CID 10764664) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide
PubChem CID10764664
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC NameN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIInChI=1S/C27H23N3O2/c1-19-7-2-4-10-24(19)26(31)28-22-14-12-20(13-15-22)27(32)30-18-23-9-6-16-29(23)17-21-8-3-5-11-25(21)30/h2-16H,17-18H2,1H3,(H,28,31)
InChIKeyXSBASBOWWXNYNW-UHFFFAOYSA-N
XLogP5.26
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide (CID 10764664) is N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1.
What is the InChIKey of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide?
The InChIKey is XSBASBOWWXNYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-19-7-2-4-10-24(19)26(31)28-22-14-12-20(13-15-22)27(32)30-18-23-9-6-16-29(23)17-21-8-3-5-11-25(21)30/h2-16H,17-18H2,1H3,(H,28,31).
What are the key properties of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide?
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide has a molecular weight of 421.50 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 10764664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).