2,2,2-trichloro-1-[5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone

C28H25Cl3N2O2 — CID 69314912

IUPAC2,2,2-trichloro-1-[5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone
SMILESCC1=C(c2ccc(C(=O)N3Cc4ccc(C(=O)C(Cl)(Cl)Cl)n4Cc4ccccc43)cc2)CCCC1
InChIInChI=1S/C28H25Cl3N2O2/c1-18-6-2-4-8-23(18)19-10-12-20(13-11-19)27(35)33-17-22-14-15-25(26(34)28(29,30)31)32(22)16-21-7-3-5-9-24(21)33/h3,5,7,9-15H,2,4,6,8,16-17H2,1H3
InChIKeyHEZHALPITFOIDV-UHFFFAOYSA-N
MW527.88 g/mol
LogP7.60
Rot. Bonds3

About 2,2,2-trichloro-1-[5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone

2,2,2-trichloro-1-[5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone (PubChem CID 69314912) has the molecular formula C28H25Cl3N2O2 and a molecular weight of 527.88 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone
PubChem CID69314912
Molecular FormulaC28H25Cl3N2O2
Molecular Weight527.88 g/mol
Exact Mass526.10
IUPAC Name2,2,2-trichloro-1-[5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone
SMILESCC1=C(c2ccc(C(=O)N3Cc4ccc(C(=O)C(Cl)(Cl)Cl)n4Cc4ccccc43)cc2)CCCC1
InChIInChI=1S/C28H25Cl3N2O2/c1-18-6-2-4-8-23(18)19-10-12-20(13-11-19)27(35)33-17-22-14-15-25(26(34)28(29,30)31)32(22)16-21-7-3-5-9-24(21)33/h3,5,7,9-15H,2,4,6,8,16-17H2,1H3
InChIKeyHEZHALPITFOIDV-UHFFFAOYSA-N
XLogP7.60
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.88
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxylic acid
CID 69313753
1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone
CID 10295173
1-[5-(3-chloro-4-nitrobenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-2,2,2-trifluoroethanone
CID 54321538
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
5-[4-(4-methylthiophen-2-yl)benzoyl]-N-(pyridin-3-ylmethyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 15952768
N-[4-(9-chloro-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-2-phenylacetamide
CID 70344744
(Z)-1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]-3-(dimethylamino)prop-2-en-1-one
CID 10162119
[4-(4-methylnaphthalen-1-yl)phenyl]-[9-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methanone
CID 10282559
N-[2-(dimethylamino)ethyl]-N-methyl-5-(3-methyl-4-phenylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 10142090
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485
N-(pyridin-3-ylmethyl)-5-(4-pyrimidin-5-ylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-9-carboxamide
CID 15952868

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone?
The IUPAC name of 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) is 2,2,2-trichloro-1-[5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone is CC1=C(c2ccc(C(=O)N3Cc4ccc(C(=O)C(Cl)(Cl)Cl)n4Cc4ccccc43)cc2)CCCC1.
What is the InChIKey of 2,2,2-trichloro-1-[5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone?
The InChIKey is HEZHALPITFOIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl3N2O2/c1-18-6-2-4-8-23(18)19-10-12-20(13-11-19)27(35)33-17-22-14-15-25(26(34)28(29,30)31)32(22)16-21-7-3-5-9-24(21)33/h3,5,7,9-15H,2,4,6,8,16-17H2,1H3.
What are the key properties of 2,2,2-trichloro-1-[5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone?
2,2,2-trichloro-1-[5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone has a molecular weight of 527.88 g/mol, XLogP of 7.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[5-[4-(2-methylcyclohexen-1-yl)benzoyl]-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone is sourced from PubChem (CID 69314912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).