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

C28H24ClN3O2 — CID 10648029

IUPACN-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)c1C
InChIInChI=1S/C28H24ClN3O2/c1-18-7-5-10-23(19(18)2)27(33)30-21-12-13-24(25(29)15-21)28(34)32-17-22-9-6-14-31(22)16-20-8-3-4-11-26(20)32/h3-15H,16-17H2,1-2H3,(H,30,33)
InChIKeyDRCJSVOKCHFWFD-UHFFFAOYSA-N
MW469.97 g/mol
LogP6.22
Rot. Bonds3

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

N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide (PubChem CID 10648029) has the molecular formula C28H24ClN3O2 and a molecular weight of 469.97 g/mol. Its IUPAC name is N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide
PubChem CID10648029
Molecular FormulaC28H24ClN3O2
Molecular Weight469.97 g/mol
Exact Mass469.16
IUPAC NameN-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)c1C
InChIInChI=1S/C28H24ClN3O2/c1-18-7-5-10-23(19(18)2)27(33)30-21-12-13-24(25(29)15-21)28(34)32-17-22-9-6-14-31(22)16-20-8-3-4-11-26(20)32/h3-15H,16-17H2,1-2H3,(H,30,33)
InChIKeyDRCJSVOKCHFWFD-UHFFFAOYSA-N
XLogP6.22
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 56.22
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]-2,3-dimethylbenzamide?
The IUPAC name of N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide (CID 10648029) is N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)c1C.
What is the InChIKey of N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide?
The InChIKey is DRCJSVOKCHFWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O2/c1-18-7-5-10-23(19(18)2)27(33)30-21-12-13-24(25(29)15-21)28(34)32-17-22-9-6-14-31(22)16-20-8-3-4-11-26(20)32/h3-15H,16-17H2,1-2H3,(H,30,33).
What are the key properties of N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide?
N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2,3-dimethylbenzamide has a molecular weight of 469.97 g/mol, XLogP of 6.22, 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]-2,3-dimethylbenzamide is sourced from PubChem (CID 10648029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).