(6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C29H28N2O3 — CID 1027478

About (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1027478) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1027478
• Molecular Formula: C29H28N2O3
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.21
• IUPAC Name: (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1cccc(O)c1
• InChI: InChI=1S/C29H28N2O3/c1-29(2)17-23-27(25(33)18-29)28(20-11-8-12-21(32)16-20)31(24-14-7-6-13-22(24)30-23)26(34)15-19-9-4-3-5-10-19/h3-14,16,28,30,32H,15,17-18H2,1-2H3/t28-/m0/s1
• InChIKey: QGZZKBUJOAYAGB-NDEPHWFRSA-N
• XLogP: 5.78
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1027478) is (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@H]2c1cccc(O)c1.

What is the InChIKey of (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is QGZZKBUJOAYAGB-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-29(2)17-23-27(25(33)18-29)28(20-11-8-12-21(32)16-20)31(24-14-7-6-13-22(24)30-23)26(34)15-19-9-4-3-5-10-19/h3-14,16,28,30,32H,15,17-18H2,1-2H3/t28-/m0/s1.

What are the key properties of (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

(6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 452.55 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1027478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).