6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C30H31ClN2O3 — CID 3721746

About 6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 3721746) has the molecular formula C30H31ClN2O3 and a molecular weight of 503.04 g/mol. Its IUPAC name is 6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 3721746
• Molecular Formula: C30H31ClN2O3
• Molecular Weight: 503.04 g/mol
• Exact Mass: 502.20
• IUPAC Name: 6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C30H31ClN2O3/c1-4-35-27-15-20(11-14-26(27)36-18-19-9-12-21(31)13-10-19)29-28-24(16-30(2,3)17-25(28)34)32-22-7-5-6-8-23(22)33-29/h5-15,29,32-33H,4,16-18H2,1-3H3
• InChIKey: HHTUVXPNMJHIAL-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.04
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 3721746) is 6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of 6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is HHTUVXPNMJHIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O3/c1-4-35-27-15-20(11-14-26(27)36-18-19-9-12-21(31)13-10-19)29-28-24(16-30(2,3)17-25(28)34)32-22-7-5-6-8-23(22)33-29/h5-15,29,32-33H,4,16-18H2,1-3H3.

What are the key properties of 6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 503.04 g/mol, XLogP of 7.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3721746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).