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

C28H25N3O2 — CID 10503021

IUPACN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)c1C
InChIInChI=1S/C28H25N3O2/c1-19-7-5-10-25(20(19)2)27(32)29-23-14-12-21(13-15-23)28(33)31-18-24-9-6-16-30(24)17-22-8-3-4-11-26(22)31/h3-16H,17-18H2,1-2H3,(H,29,32)
InChIKeyQGOKJKVNYIGYAR-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.57
Rot. Bonds3

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

N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide (PubChem CID 10503021) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide
PubChem CID10503021
Molecular FormulaC28H25N3O2
Molecular Weight435.53 g/mol
Exact Mass435.19
IUPAC NameN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)c1C
InChIInChI=1S/C28H25N3O2/c1-19-7-5-10-25(20(19)2)27(32)29-23-14-12-21(13-15-23)28(33)31-18-24-9-6-16-30(24)17-22-8-3-4-11-26(22)31/h3-16H,17-18H2,1-2H3,(H,29,32)
InChIKeyQGOKJKVNYIGYAR-UHFFFAOYSA-N
XLogP5.57
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.57
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]-2,3-dimethylbenzamide?
The IUPAC name of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide (CID 10503021) is N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2)c1C.
What is the InChIKey of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide?
The InChIKey is QGOKJKVNYIGYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-19-7-5-10-25(20(19)2)27(32)29-23-14-12-21(13-15-23)28(33)31-18-24-9-6-16-30(24)17-22-8-3-4-11-26(22)31/h3-16H,17-18H2,1-2H3,(H,29,32).
What are the key properties of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide?
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide has a molecular weight of 435.53 g/mol, XLogP of 5.57, 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]-2,3-dimethylbenzamide is sourced from PubChem (CID 10503021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).