9-(4-hydroxyphenyl)-6-(2-methoxy-5-propan-2-ylphenyl)-5-(3-methyloxiran-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C32H34N2O4 — CID 123273547

About 9-(4-hydroxyphenyl)-6-(2-methoxy-5-propan-2-ylphenyl)-5-(3-methyloxiran-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

9-(4-hydroxyphenyl)-6-(2-methoxy-5-propan-2-ylphenyl)-5-(3-methyloxiran-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 123273547) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is 9-(4-hydroxyphenyl)-6-(2-methoxy-5-propan-2-ylphenyl)-5-(3-methyloxiran-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(4-hydroxyphenyl)-6-(2-methoxy-5-propan-2-ylphenyl)-5-(3-methyloxiran-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 123273547
• Molecular Formula: C32H34N2O4
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.25
• IUPAC Name: 9-(4-hydroxyphenyl)-6-(2-methoxy-5-propan-2-ylphenyl)-5-(3-methyloxiran-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc(C(C)C)cc1C1C2C(=O)CC(c3ccc(O)cc3)CC2=Nc2ccccc2N1C1OC1C
• InChI: InChI=1S/C32H34N2O4/c1-18(2)21-11-14-29(37-4)24(15-21)31-30-26(16-22(17-28(30)36)20-9-12-23(35)13-10-20)33-25-7-5-6-8-27(25)34(31)32-19(3)38-32/h5-15,18-19,22,30-32,35H,16-17H2,1-4H3
• InChIKey: KRTQDKWPLJSTCP-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 74.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxyphenyl)-6-(2-methoxy-5-propan-2-ylphenyl)-5-(3-methyloxiran-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 9-(4-hydroxyphenyl)-6-(2-methoxy-5-propan-2-ylphenyl)-5-(3-methyloxiran-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 123273547) is 9-(4-hydroxyphenyl)-6-(2-methoxy-5-propan-2-ylphenyl)-5-(3-methyloxiran-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 9-(4-hydroxyphenyl)-6-(2-methoxy-5-propan-2-ylphenyl)-5-(3-methyloxiran-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 9-(4-hydroxyphenyl)-6-(2-methoxy-5-propan-2-ylphenyl)-5-(3-methyloxiran-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccc(C(C)C)cc1C1C2C(=O)CC(c3ccc(O)cc3)CC2=Nc2ccccc2N1C1OC1C.

What is the InChIKey of 9-(4-hydroxyphenyl)-6-(2-methoxy-5-propan-2-ylphenyl)-5-(3-methyloxiran-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is KRTQDKWPLJSTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-18(2)21-11-14-29(37-4)24(15-21)31-30-26(16-22(17-28(30)36)20-9-12-23(35)13-10-20)33-25-7-5-6-8-27(25)34(31)32-19(3)38-32/h5-15,18-19,22,30-32,35H,16-17H2,1-4H3.

What are the key properties of 9-(4-hydroxyphenyl)-6-(2-methoxy-5-propan-2-ylphenyl)-5-(3-methyloxiran-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

9-(4-hydroxyphenyl)-6-(2-methoxy-5-propan-2-ylphenyl)-5-(3-methyloxiran-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 510.63 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-hydroxyphenyl)-6-(2-methoxy-5-propan-2-ylphenyl)-5-(3-methyloxiran-2-yl)-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 123273547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).