methyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate

C27H28N2O3 — CID 18449089

IUPACmethyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C(=O)c1ccc(C3CCCCC3)cc1)Cc1cccn1C2
InChIInChI=1S/C27H28N2O3/c1-32-27(31)22-13-14-23-17-28-15-5-8-24(28)18-29(25(23)16-22)26(30)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h5,8-16,19H,2-4,6-7,17-18H2,1H3
InChIKeyYZLHAVNFHKVWNH-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.53
Rot. Bonds3

About methyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate

methyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate (PubChem CID 18449089) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate
PubChem CID18449089
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Namemethyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(C(=O)c1ccc(C3CCCCC3)cc1)Cc1cccn1C2
InChIInChI=1S/C27H28N2O3/c1-32-27(31)22-13-14-23-17-28-15-5-8-24(28)18-29(25(23)16-22)26(30)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h5,8-16,19H,2-4,6-7,17-18H2,1H3
InChIKeyYZLHAVNFHKVWNH-UHFFFAOYSA-N
XLogP5.53
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate with MolForge

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Related Compounds

methyl 5-(4-cyclohexylbenzoyl)-9-(4-methylpiperazine-1-carbonyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate
CID 10144104
(4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 22219706
1-[5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-9-yl]ethanone
CID 10295173
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone
CID 10296072
methyl 3-cyclohexylbenzoate
CID 67160762
methyl 4-[3-(4-cyclohexylphenyl)-3-oxopropanoyl]benzoate
CID 67375575
methyl 3-(4-cyclohexylanilino)benzoate
CID 139962922
methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate
CID 67483323
methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate
CID 10660450
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-methoxyphenyl]-2-phenylbenzamide
CID 18917518
(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-cyclohexylphenyl) 3-methoxybenzoate
CID 6943728

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of methyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate (CID 18449089) is methyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for methyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for methyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate is COC(=O)c1ccc2c(c1)N(C(=O)c1ccc(C3CCCCC3)cc1)Cc1cccn1C2.
What is the InChIKey of methyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate?
The InChIKey is YZLHAVNFHKVWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-32-27(31)22-13-14-23-17-28-15-5-8-24(28)18-29(25(23)16-22)26(30)21-11-9-20(10-12-21)19-6-3-2-4-7-19/h5,8-16,19H,2-4,6-7,17-18H2,1H3.
What are the key properties of methyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate?
methyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-cyclohexylbenzoyl)-6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 18449089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).