(3S)-2-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H34ClFN3O7P — CID 142420771

About (3S)-2-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S)-2-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 142420771) has the molecular formula C30H34ClFN3O7P and a molecular weight of 634.04 g/mol. Its IUPAC name is (3S)-2-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 142420771
• Molecular Formula: C30H34ClFN3O7P
• Molecular Weight: 634.04 g/mol
• Exact Mass: 633.18
• IUPAC Name: (3S)-2-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CCOP(=O)(OCC)c1ccc2c(C(C)=O)cn(CC(=O)N3C4CC4(CO)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
• InChI: InChI=1S/C30H34ClFN3O7P/c1-4-41-43(40,42-5-2)20-9-10-21-22(18(3)37)15-34(24(21)11-20)16-27(38)35-25(12-30(17-36)13-26(30)35)29(39)33-14-19-7-6-8-23(31)28(19)32/h6-11,15,25-26,36H,4-5,12-14,16-17H2,1-3H3,(H,33,39)/t25-,26?,30?/m0/s1
• InChIKey: OGACATXVAYRHPS-WRBHQQDLSA-N
• XLogP: 4.20
• TPSA: 127.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.04
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (3S)-2-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 142420771) is (3S)-2-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (3S)-2-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (3S)-2-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is CCOP(=O)(OCC)c1ccc2c(C(C)=O)cn(CC(=O)N3C4CC4(CO)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.

What is the InChIKey of (3S)-2-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is OGACATXVAYRHPS-WRBHQQDLSA-N. The full InChI is InChI=1S/C30H34ClFN3O7P/c1-4-41-43(40,42-5-2)20-9-10-21-22(18(3)37)15-34(24(21)11-20)16-27(38)35-25(12-30(17-36)13-26(30)35)29(39)33-14-19-7-6-8-23(31)28(19)32/h6-11,15,25-26,36H,4-5,12-14,16-17H2,1-3H3,(H,33,39)/t25-,26?,30?/m0/s1.

What are the key properties of (3S)-2-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(3S)-2-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 634.04 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[2-(3-acetyl-6-diethoxyphosphorylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 142420771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).