phenyl 2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate

C29H32N2O3 — CID 41457522

About phenyl 2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate

phenyl 2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate (PubChem CID 41457522) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is phenyl 2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate.

Molecular Properties

• Compound Name: phenyl 2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
• PubChem CID: 41457522
• Molecular Formula: C29H32N2O3
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.24
• IUPAC Name: phenyl 2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Oc1ccccc1)[C@H]2[C@H]1CC=CCC1
• InChI: InChI=1S/C29H32N2O3/c1-29(2)17-23-27(25(32)18-29)28(20-11-5-3-6-12-20)31(24-16-10-9-15-22(24)30-23)19-26(33)34-21-13-7-4-8-14-21/h3-5,7-10,13-16,20,28,30H,6,11-12,17-19H2,1-2H3/t20-,28-/m0/s1
• InChIKey: MXHFZCHPJNKUOM-MMTVBGGISA-N
• XLogP: 5.89
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?

The IUPAC name of phenyl 2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate (CID 41457522) is phenyl 2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate.

What is the SMILES notation for phenyl 2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?

The canonical SMILES for phenyl 2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Oc1ccccc1)[C@H]2[C@H]1CC=CCC1.

What is the InChIKey of phenyl 2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?

The InChIKey is MXHFZCHPJNKUOM-MMTVBGGISA-N. The full InChI is InChI=1S/C29H32N2O3/c1-29(2)17-23-27(25(32)18-29)28(20-11-5-3-6-12-20)31(24-16-10-9-15-22(24)30-23)19-26(33)34-21-13-7-4-8-14-21/h3-5,7-10,13-16,20,28,30H,6,11-12,17-19H2,1-2H3/t20-,28-/m0/s1.

What are the key properties of phenyl 2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?

phenyl 2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate has a molecular weight of 456.59 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate is sourced from PubChem (CID 41457522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).