2,5-dichloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N-methylbenzamide

C27H21Cl2N3O2 — CID 54402533

IUPAC2,5-dichloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1cc(Cl)ccc1Cl)c1ccc(C(=O)C2Nc3ccccc3Cn3cccc32)cc1
InChIInChI=1S/C27H21Cl2N3O2/c1-31(27(34)21-15-19(28)10-13-22(21)29)20-11-8-17(9-12-20)26(33)25-24-7-4-14-32(24)16-18-5-2-3-6-23(18)30-25/h2-15,25,30H,16H2,1H3
InChIKeyVOLBCHWQVKVKHJ-UHFFFAOYSA-N
MW490.39 g/mol
LogP6.47
Rot. Bonds4

About 2,5-dichloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N-methylbenzamide

2,5-dichloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N-methylbenzamide (PubChem CID 54402533) has the molecular formula C27H21Cl2N3O2 and a molecular weight of 490.39 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N-methylbenzamide
PubChem CID54402533
Molecular FormulaC27H21Cl2N3O2
Molecular Weight490.39 g/mol
Exact Mass489.10
IUPAC Name2,5-dichloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1cc(Cl)ccc1Cl)c1ccc(C(=O)C2Nc3ccccc3Cn3cccc32)cc1
InChIInChI=1S/C27H21Cl2N3O2/c1-31(27(34)21-15-19(28)10-13-22(21)29)20-11-8-17(9-12-20)26(33)25-24-7-4-14-32(24)16-18-5-2-3-6-23(18)30-25/h2-15,25,30H,16H2,1H3
InChIKeyVOLBCHWQVKVKHJ-UHFFFAOYSA-N
XLogP6.47
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,5-dichloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N-methylbenzamide?
The IUPAC name of 2,5-dichloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N-methylbenzamide (CID 54402533) is 2,5-dichloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N-methylbenzamide.
What is the SMILES notation for 2,5-dichloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N-methylbenzamide?
The canonical SMILES for 2,5-dichloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N-methylbenzamide is CN(C(=O)c1cc(Cl)ccc1Cl)c1ccc(C(=O)C2Nc3ccccc3Cn3cccc32)cc1.
What is the InChIKey of 2,5-dichloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N-methylbenzamide?
The InChIKey is VOLBCHWQVKVKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O2/c1-31(27(34)21-15-19(28)10-13-22(21)29)20-11-8-17(9-12-20)26(33)25-24-7-4-14-32(24)16-18-5-2-3-6-23(18)30-25/h2-15,25,30H,16H2,1H3.
What are the key properties of 2,5-dichloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N-methylbenzamide?
2,5-dichloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N-methylbenzamide has a molecular weight of 490.39 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N-methylbenzamide is sourced from PubChem (CID 54402533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).