N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide

C27H22ClN3O2 — CID 10742418

IUPACN-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C27H22ClN3O2/c1-18-7-2-4-10-22(18)26(32)29-20-12-13-23(24(28)15-20)27(33)31-17-21-9-6-14-30(21)16-19-8-3-5-11-25(19)31/h2-15H,16-17H2,1H3,(H,29,32)
InChIKeyFEBJVBOYUNFEAD-UHFFFAOYSA-N
MW455.95 g/mol
LogP5.91
Rot. Bonds3

About N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide

N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide (PubChem CID 10742418) has the molecular formula C27H22ClN3O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide
PubChem CID10742418
Molecular FormulaC27H22ClN3O2
Molecular Weight455.95 g/mol
Exact Mass455.14
IUPAC NameN-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C27H22ClN3O2/c1-18-7-2-4-10-22(18)26(32)29-20-12-13-23(24(28)15-20)27(33)31-17-21-9-6-14-30(21)16-19-8-3-5-11-25(19)31/h2-15H,16-17H2,1H3,(H,29,32)
InChIKeyFEBJVBOYUNFEAD-UHFFFAOYSA-N
XLogP5.91
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide?
The IUPAC name of N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide (CID 10742418) is N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide?
The InChIKey is FEBJVBOYUNFEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O2/c1-18-7-2-4-10-22(18)26(32)29-20-12-13-23(24(28)15-20)27(33)31-17-21-9-6-14-30(21)16-19-8-3-5-11-25(19)31/h2-15H,16-17H2,1H3,(H,29,32).
What are the key properties of N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide?
N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide has a molecular weight of 455.95 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 10742418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).