(7S,11S)-N-[(2R)-1-[2-(4-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-ethyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C36H42ClFN4O7 — CID 133078772

About (7S,11S)-N-[(2R)-1-[2-(4-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-ethyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(7S,11S)-N-[(2R)-1-[2-(4-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-ethyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 133078772) has the molecular formula C36H42ClFN4O7 and a molecular weight of 697.20 g/mol. Its IUPAC name is (7S,11S)-N-[(2R)-1-[2-(4-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-ethyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

• Compound Name: (7S,11S)-N-[(2R)-1-[2-(4-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-ethyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• PubChem CID: 133078772
• Molecular Formula: C36H42ClFN4O7
• Molecular Weight: 697.20 g/mol
• Exact Mass: 696.27
• IUPAC Name: (7S,11S)-N-[(2R)-1-[2-(4-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-ethyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• SMILES: CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N[C@H](C)COc2c(F)cccc2Oc2ccc(Cl)cc2)CC(=O)N[C@@H](CC(C)C)C1=O
• InChI: InChI=1S/C36H42ClFN4O7/c1-5-42-17-18-47-30-11-7-6-9-26(30)34(44)41-28(20-32(43)40-29(36(42)46)19-22(2)3)35(45)39-23(4)21-48-33-27(38)10-8-12-31(33)49-25-15-13-24(37)14-16-25/h6-16,22-23,28-29H,5,17-21H2,1-4H3,(H,39,45)(H,40,43)(H,41,44)/t23-,28+,29+/m1/s1
• InChIKey: VBEWIJVHAOJLBM-MGONOCMRSA-N
• XLogP: 5.12
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.20
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-N-[(2R)-1-[2-(4-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-ethyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The IUPAC name of (7S,11S)-N-[(2R)-1-[2-(4-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-ethyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133078772) is (7S,11S)-N-[(2R)-1-[2-(4-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-ethyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

What is the SMILES notation for (7S,11S)-N-[(2R)-1-[2-(4-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-ethyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The canonical SMILES for (7S,11S)-N-[(2R)-1-[2-(4-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-ethyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CCN1CCOc2ccccc2C(=O)N[C@H](C(=O)N[C@H](C)COc2c(F)cccc2Oc2ccc(Cl)cc2)CC(=O)N[C@@H](CC(C)C)C1=O.

What is the InChIKey of (7S,11S)-N-[(2R)-1-[2-(4-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-ethyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

The InChIKey is VBEWIJVHAOJLBM-MGONOCMRSA-N. The full InChI is InChI=1S/C36H42ClFN4O7/c1-5-42-17-18-47-30-11-7-6-9-26(30)34(44)41-28(20-32(43)40-29(36(42)46)19-22(2)3)35(45)39-23(4)21-48-33-27(38)10-8-12-31(33)49-25-15-13-24(37)14-16-25/h6-16,22-23,28-29H,5,17-21H2,1-4H3,(H,39,45)(H,40,43)(H,41,44)/t23-,28+,29+/m1/s1.

What are the key properties of (7S,11S)-N-[(2R)-1-[2-(4-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-ethyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

(7S,11S)-N-[(2R)-1-[2-(4-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-ethyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 697.20 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S)-N-[(2R)-1-[2-(4-chlorophenoxy)-6-fluorophenoxy]propan-2-yl]-5-ethyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 133078772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).