N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide

C27H22ClN3O2 — CID 70344744

IUPACN-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(C(=O)N2Cc3ccc(Cl)n3Cc3ccccc32)cc1
InChIInChI=1S/C27H22ClN3O2/c28-25-15-14-23-18-31(24-9-5-4-8-21(24)17-30(23)25)27(33)20-10-12-22(13-11-20)29-26(32)16-19-6-2-1-3-7-19/h1-15H,16-18H2,(H,29,32)
InChIKeyZIYKROOWHDNJKO-UHFFFAOYSA-N
MW455.95 g/mol
LogP5.53
Rot. Bonds4

About N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide

N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide (PubChem CID 70344744) has the molecular formula C27H22ClN3O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide
PubChem CID70344744
Molecular FormulaC27H22ClN3O2
Molecular Weight455.95 g/mol
Exact Mass455.14
IUPAC NameN-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(C(=O)N2Cc3ccc(Cl)n3Cc3ccccc32)cc1
InChIInChI=1S/C27H22ClN3O2/c28-25-15-14-23-18-31(24-9-5-4-8-21(24)17-30(23)25)27(33)20-10-12-22(13-11-20)29-26(32)16-19-6-2-1-3-7-19/h1-15H,16-18H2,(H,29,32)
InChIKeyZIYKROOWHDNJKO-UHFFFAOYSA-N
XLogP5.53
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide
CID 70344794
2,4-dichloro-N-[4-[9-(2,2,2-trifluoroacetyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]phenyl]benzamide
CID 139660674
N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-2-phenylacetamide
CID 3541809
N-[4-(6H-benzo[b][1,4]benzothiazepine-5-carbonyl)phenyl]-2-(2-methylphenyl)acetamide
CID 67623973
2-(2-chlorophenyl)-N-[4-(6,7-dihydrobenzo[d][1]benzazepine-5-carbonyl)phenyl]acetamide
CID 67625377
N-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]acetamide
CID 119045310
N-(pyridin-3-ylmethyl)-5-(4-pyrimidin-5-ylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 15952868
3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 70344713
2,2,2-trichloro-1-[5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone
CID 69314912
5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid
CID 69313753
N-[4-(4-chloroanilino)phenyl]-2-phenylacetamide
CID 112987026
2-(4-methylanilino)-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide
CID 19608007

Frequently Asked Questions

What is the IUPAC name of N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide?
The IUPAC name of N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide (CID 70344744) is N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide.
What is the SMILES notation for N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide?
The canonical SMILES for N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1ccc(C(=O)N2Cc3ccc(Cl)n3Cc3ccccc32)cc1.
What is the InChIKey of N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide?
The InChIKey is ZIYKROOWHDNJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O2/c28-25-15-14-23-18-31(24-9-5-4-8-21(24)17-30(23)25)27(33)20-10-12-22(13-11-20)29-26(32)16-19-6-2-1-3-7-19/h1-15H,16-18H2,(H,29,32).
What are the key properties of N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide?
N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide has a molecular weight of 455.95 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 70344744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).