[2-chloro-4-(3-hydroxy-2-methylcyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone

C26H25ClN2O2 — CID 10181266

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

[2-chloro-4-(3-hydroxy-2-methylcyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone (PubChem CID 10181266) has the molecular formula C26H25ClN2O2 and a molecular weight of 432.95 g/mol. Its IUPAC name is [2-chloro-4-(3-hydroxy-2-methylcyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone.

Molecular Properties

• Compound Name: [2-chloro-4-(3-hydroxy-2-methylcyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
• PubChem CID: 10181266
• Molecular Formula: C26H25ClN2O2
• Molecular Weight: 432.95 g/mol
• Exact Mass: 432.16
• IUPAC Name: [2-chloro-4-(3-hydroxy-2-methylcyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
• SMILES: CC1=C(c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)CCCC1O
• InChI: InChI=1S/C26H25ClN2O2/c1-17-21(8-4-10-25(17)30)18-11-12-22(23(27)14-18)26(31)29-16-20-7-5-13-28(20)15-19-6-2-3-9-24(19)29/h2-3,5-7,9,11-14,25,30H,4,8,10,15-16H2,1H3
• InChIKey: WVCQSUWTOSVTKS-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 45.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.95
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(3-hydroxy-2-methylcyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?

The IUPAC name of [2-chloro-4-(3-hydroxy-2-methylcyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone (CID 10181266) is [2-chloro-4-(3-hydroxy-2-methylcyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone.

What is the SMILES notation for [2-chloro-4-(3-hydroxy-2-methylcyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?

The canonical SMILES for [2-chloro-4-(3-hydroxy-2-methylcyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone is CC1=C(c2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)CCCC1O.

What is the InChIKey of [2-chloro-4-(3-hydroxy-2-methylcyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?

The InChIKey is WVCQSUWTOSVTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2/c1-17-21(8-4-10-25(17)30)18-11-12-22(23(27)14-18)26(31)29-16-20-7-5-13-28(20)15-19-6-2-3-9-24(19)29/h2-3,5-7,9,11-14,25,30H,4,8,10,15-16H2,1H3.

What are the key properties of [2-chloro-4-(3-hydroxy-2-methylcyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone?

[2-chloro-4-(3-hydroxy-2-methylcyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone has a molecular weight of 432.95 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-(3-hydroxy-2-methylcyclohexen-1-yl)phenyl]-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone is sourced from PubChem (CID 10181266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).