6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone

C28H30N2O2 — CID 10296072

IUPAC6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone
SMILESCOC1CCCC(c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2C)=C1C
InChIInChI=1S/C28H30N2O2/c1-19-16-21(13-14-24(19)25-10-6-12-27(32-3)20(25)2)28(31)30-18-23-9-7-15-29(23)17-22-8-4-5-11-26(22)30/h4-5,7-9,11,13-16,27H,6,10,12,17-18H2,1-3H3
InChIKeyICCJSDZAKOCDCU-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.98
Rot. Bonds3

About 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone

6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone (PubChem CID 10296072) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone.

Molecular Properties

Compound Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone
PubChem CID10296072
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone
SMILESCOC1CCCC(c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2C)=C1C
InChIInChI=1S/C28H30N2O2/c1-19-16-21(13-14-24(19)25-10-6-12-27(32-3)20(25)2)28(31)30-18-23-9-7-15-29(23)17-22-8-4-5-11-26(22)30/h4-5,7-9,11,13-16,27H,6,10,12,17-18H2,1-3H3
InChIKeyICCJSDZAKOCDCU-UHFFFAOYSA-N
XLogP5.98
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone 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 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone?
The IUPAC name of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone (CID 10296072) is 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone.
What is the SMILES notation for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone?
The canonical SMILES for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone is COC1CCCC(c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)cc2C)=C1C.
What is the InChIKey of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone?
The InChIKey is ICCJSDZAKOCDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-19-16-21(13-14-24(19)25-10-6-12-27(32-3)20(25)2)28(31)30-18-23-9-7-15-29(23)17-22-8-4-5-11-26(22)30/h4-5,7-9,11,13-16,27H,6,10,12,17-18H2,1-3H3.
What are the key properties of 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone?
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone has a molecular weight of 426.56 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(3-methoxy-2-methylcyclohexen-1-yl)-3-methylphenyl]methanone is sourced from PubChem (CID 10296072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).