2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide

C26H19Cl2N3O2 — CID 57071075

IUPAC2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cccn3-c3ccccc32)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C26H19Cl2N3O2/c27-18-9-12-22(28)21(16-18)25(32)29-19-10-7-17(8-11-19)26(33)31-15-13-20-4-3-14-30(20)23-5-1-2-6-24(23)31/h1-12,14,16H,13,15H2,(H,29,32)
InChIKeyPAHRLWYERIQMFZ-UHFFFAOYSA-N
MW476.36 g/mol
LogP6.24
Rot. Bonds3

About 2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide

2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide (PubChem CID 57071075) has the molecular formula C26H19Cl2N3O2 and a molecular weight of 476.36 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide.

Molecular Properties

Compound Name2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide
PubChem CID57071075
Molecular FormulaC26H19Cl2N3O2
Molecular Weight476.36 g/mol
Exact Mass475.09
IUPAC Name2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cccn3-c3ccccc32)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C26H19Cl2N3O2/c27-18-9-12-22(28)21(16-18)25(32)29-19-10-7-17(8-11-19)26(33)31-15-13-20-4-3-14-30(20)23-5-1-2-6-24(23)31/h1-12,14,16H,13,15H2,(H,29,32)
InChIKeyPAHRLWYERIQMFZ-UHFFFAOYSA-N
XLogP6.24
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.36
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]-2-(trifluoromethoxy)benzamide
CID 57280730
2,3-dichloro-N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]benzamide
CID 56988406
(10aR)-5-[4-[(2,5-dichlorobenzoyl)amino]benzoyl]-7,7a,8,10a-tetrahydro-6H-cyclopenta[d][1]benzazepine-9-carboxylic acid
CID 24738985
2,4-dichloro-N-[4-(6H-phenanthridine-5-carbonyl)phenyl]benzamide
CID 70059373
N-[4-(6,7-dihydropyrrolo[2,1-d][1,5]benzodiazepine-5-carbonyl)-3-methoxyphenyl]-3-fluoro-2-methylbenzamide
CID 57032462
2,5-dichloro-N-[4-(5,6-dihydrobenzo[b][1,4]benzodiazepine-11-carbonyl)phenyl]benzamide
CID 67624349
4-benzoyl-N-(4-chlorophenyl)-5,6-dihydrothieno[3,2-b]pyrrole-2-carboxamide
CID 97442321
3-methyl-N-[4-(4H-pyrrolo[1,2-a]quinoxaline-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 56636360
N-(3,4-difluorophenyl)-4-(2,3-dihydroindole-1-carbonyl)benzamide
CID 109049570
2,4-dichloro-N-[4-(8-oxo-6,7-dihydro-5H-thieno[3,2-b]azepine-4-carbonyl)phenyl]benzamide
CID 21467147
2,5-dichloro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 16835031
phenyl(4H-pyrrolo[1,2-a]quinoxalin-5-yl)methanone
CID 140991005

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide?
The IUPAC name of 2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide (CID 57071075) is 2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide.
What is the SMILES notation for 2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide?
The canonical SMILES for 2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide is O=C(Nc1ccc(C(=O)N2CCc3cccn3-c3ccccc32)cc1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide?
The InChIKey is PAHRLWYERIQMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O2/c27-18-9-12-22(28)21(16-18)25(32)29-19-10-7-17(8-11-19)26(33)31-15-13-20-4-3-14-30(20)23-5-1-2-6-24(23)31/h1-12,14,16H,13,15H2,(H,29,32).
What are the key properties of 2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide?
2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide has a molecular weight of 476.36 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[4-(6,7-dihydropyrrolo[1,2-a][1,5]benzodiazepine-5-carbonyl)phenyl]benzamide is sourced from PubChem (CID 57071075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).