(6R,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C29H29FN2O2S — CID 40920022

About (6R,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 40920022) has the molecular formula C29H29FN2O2S and a molecular weight of 488.63 g/mol. Its IUPAC name is (6R,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 40920022
• Molecular Formula: C29H29FN2O2S
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.19
• IUPAC Name: (6R,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1cccs1
• InChI: InChI=1S/C29H29FN2O2S/c1-2-3-4-11-27(34)32-24-9-6-5-8-22(24)31-23-17-20(19-12-14-21(30)15-13-19)18-25(33)28(23)29(32)26-10-7-16-35-26/h5-10,12-16,20,29,31H,2-4,11,17-18H2,1H3/t20-,29+/m1/s1
• InChIKey: IXPOBCVUTCJUTR-OLILMLBXSA-N
• XLogP: 7.37
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 40920022) is (6R,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1cccs1.

What is the InChIKey of (6R,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is IXPOBCVUTCJUTR-OLILMLBXSA-N. The full InChI is InChI=1S/C29H29FN2O2S/c1-2-3-4-11-27(34)32-24-9-6-5-8-22(24)31-23-17-20(19-12-14-21(30)15-13-19)18-25(33)28(23)29(32)26-10-7-16-35-26/h5-10,12-16,20,29,31H,2-4,11,17-18H2,1H3/t20-,29+/m1/s1.

What are the key properties of (6R,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

(6R,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 488.63 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-9-(4-fluorophenyl)-5-hexanoyl-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40920022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).