(3aS,10aR)-10-(2-bromoacetyl)-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one

C23H25BrN2O2 — CID 70110983

About (3aS,10aR)-10-(2-bromoacetyl)-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one

(3aS,10aR)-10-(2-bromoacetyl)-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one (PubChem CID 70110983) has the molecular formula C23H25BrN2O2 and a molecular weight of 441.37 g/mol. Its IUPAC name is (3aS,10aR)-10-(2-bromoacetyl)-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one.

Molecular Properties

• Compound Name: (3aS,10aR)-10-(2-bromoacetyl)-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
• PubChem CID: 70110983
• Molecular Formula: C23H25BrN2O2
• Molecular Weight: 441.37 g/mol
• Exact Mass: 440.11
• IUPAC Name: (3aS,10aR)-10-(2-bromoacetyl)-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
• SMILES: O=C1[C@H]2CCC[C@H]2N(C(=O)CBr)c2ccccc2N1CCCc1ccccc1
• InChI: InChI=1S/C23H25BrN2O2/c24-16-22(27)26-19-14-6-11-18(19)23(28)25(20-12-4-5-13-21(20)26)15-7-10-17-8-2-1-3-9-17/h1-5,8-9,12-13,18-19H,6-7,10-11,14-16H2/t18-,19+/m0/s1
• InChIKey: OGWFIYRQCOHAPX-RBUKOAKNSA-N
• XLogP: 4.56
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.37
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,10aR)-10-(2-bromoacetyl)-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one?

The IUPAC name of (3aS,10aR)-10-(2-bromoacetyl)-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one (CID 70110983) is (3aS,10aR)-10-(2-bromoacetyl)-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one.

What is the SMILES notation for (3aS,10aR)-10-(2-bromoacetyl)-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one?

The canonical SMILES for (3aS,10aR)-10-(2-bromoacetyl)-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one is O=C1[C@H]2CCC[C@H]2N(C(=O)CBr)c2ccccc2N1CCCc1ccccc1.

What is the InChIKey of (3aS,10aR)-10-(2-bromoacetyl)-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one?

The InChIKey is OGWFIYRQCOHAPX-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H25BrN2O2/c24-16-22(27)26-19-14-6-11-18(19)23(28)25(20-12-4-5-13-21(20)26)15-7-10-17-8-2-1-3-9-17/h1-5,8-9,12-13,18-19H,6-7,10-11,14-16H2/t18-,19+/m0/s1.

What are the key properties of (3aS,10aR)-10-(2-bromoacetyl)-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one?

(3aS,10aR)-10-(2-bromoacetyl)-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one has a molecular weight of 441.37 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,10aR)-10-(2-bromoacetyl)-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 70110983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).