(7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-fluorophenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C35H40ClFN4O7 — CID 133074797

About (7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-fluorophenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-fluorophenoxy]propan-2-yl]-5-methyl-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 133074797) has the molecular formula C35H40ClFN4O7 and a molecular weight of 683.18 g/mol. Its IUPAC name is (7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-fluorophenoxy]propan-2-yl]-5-methyl-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: (7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-fluorophenoxy]propan-2-yl]-5-methyl-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: 133074797
• Molecular Formula: C35H40ClFN4O7
• Molecular Weight: 683.18 g/mol
• Exact Mass: 682.26
• IUPAC Name: (7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-fluorophenoxy]propan-2-yl]-5-methyl-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: CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)N[C@H](C)COc2ccc(F)cc2Oc2cccc(Cl)c2)NC(=O)c2ccccc2OCCN(C)C1=O
• InChI: InChI=1S/C35H40ClFN4O7/c1-21(2)16-28-35(45)41(4)14-15-46-29-11-6-5-10-26(29)33(43)40-27(19-32(42)39-28)34(44)38-22(3)20-47-30-13-12-24(37)18-31(30)48-25-9-7-8-23(36)17-25/h5-13,17-18,21-22,27-28H,14-16,19-20H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t22-,27+,28-/m1/s1
• InChIKey: KIDMKEMKGXAKHR-KKVCJECGSA-N
• XLogP: 4.73
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.18
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-fluorophenoxy]propan-2-yl]-5-methyl-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 (7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-fluorophenoxy]propan-2-yl]-5-methyl-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 133074797) is (7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-fluorophenoxy]propan-2-yl]-5-methyl-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 (7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-fluorophenoxy]propan-2-yl]-5-methyl-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 (7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-fluorophenoxy]propan-2-yl]-5-methyl-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 CC(C)C[C@H]1NC(=O)C[C@@H](C(=O)N[C@H](C)COc2ccc(F)cc2Oc2cccc(Cl)c2)NC(=O)c2ccccc2OCCN(C)C1=O.

What is the InChIKey of (7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-fluorophenoxy]propan-2-yl]-5-methyl-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 KIDMKEMKGXAKHR-KKVCJECGSA-N. The full InChI is InChI=1S/C35H40ClFN4O7/c1-21(2)16-28-35(45)41(4)14-15-46-29-11-6-5-10-26(29)33(43)40-27(19-32(42)39-28)34(44)38-22(3)20-47-30-13-12-24(37)18-31(30)48-25-9-7-8-23(36)17-25/h5-13,17-18,21-22,27-28H,14-16,19-20H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t22-,27+,28-/m1/s1.

What are the key properties of (7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-fluorophenoxy]propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?

(7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-fluorophenoxy]propan-2-yl]-5-methyl-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 683.18 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-fluorophenoxy]propan-2-yl]-5-methyl-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 133074797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).