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

C40H51FN4O7 — CID 133074633

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

(4R,7R,11S)-N-[(2R)-1-[4-fluoro-2-(4-methylphenoxy)phenoxy]propan-2-yl]-5-methyl-4,7-bis(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 133074633) has the molecular formula C40H51FN4O7 and a molecular weight of 718.87 g/mol. Its IUPAC name is (4R,7R,11S)-N-[(2R)-1-[4-fluoro-2-(4-methylphenoxy)phenoxy]propan-2-yl]-5-methyl-4,7-bis(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: (4R,7R,11S)-N-[(2R)-1-[4-fluoro-2-(4-methylphenoxy)phenoxy]propan-2-yl]-5-methyl-4,7-bis(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: 133074633
• Molecular Formula: C40H51FN4O7
• Molecular Weight: 718.87 g/mol
• Exact Mass: 718.37
• IUPAC Name: (4R,7R,11S)-N-[(2R)-1-[4-fluoro-2-(4-methylphenoxy)phenoxy]propan-2-yl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
• SMILES: Cc1ccc(Oc2cc(F)ccc2OC[C@@H](C)NC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc3ccccc3C(=O)N2)cc1
• InChI: InChI=1S/C40H51FN4O7/c1-24(2)18-29-23-51-34-11-9-8-10-31(34)38(47)44-32(21-37(46)43-33(19-25(3)4)40(49)45(29)7)39(48)42-27(6)22-50-35-17-14-28(41)20-36(35)52-30-15-12-26(5)13-16-30/h8-17,20,24-25,27,29,32-33H,18-19,21-23H2,1-7H3,(H,42,48)(H,43,46)(H,44,47)/t27-,29-,32+,33-/m1/s1
• InChIKey: TUFRXHHUCQSMFN-MBGJXREMSA-N
• XLogP: 5.80
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.87
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,7R,11S)-N-[(2R)-1-[4-fluoro-2-(4-methylphenoxy)phenoxy]propan-2-yl]-5-methyl-4,7-bis(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 (4R,7R,11S)-N-[(2R)-1-[4-fluoro-2-(4-methylphenoxy)phenoxy]propan-2-yl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 133074633) is (4R,7R,11S)-N-[(2R)-1-[4-fluoro-2-(4-methylphenoxy)phenoxy]propan-2-yl]-5-methyl-4,7-bis(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 (4R,7R,11S)-N-[(2R)-1-[4-fluoro-2-(4-methylphenoxy)phenoxy]propan-2-yl]-5-methyl-4,7-bis(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 (4R,7R,11S)-N-[(2R)-1-[4-fluoro-2-(4-methylphenoxy)phenoxy]propan-2-yl]-5-methyl-4,7-bis(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is Cc1ccc(Oc2cc(F)ccc2OC[C@@H](C)NC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)COc3ccccc3C(=O)N2)cc1.

What is the InChIKey of (4R,7R,11S)-N-[(2R)-1-[4-fluoro-2-(4-methylphenoxy)phenoxy]propan-2-yl]-5-methyl-4,7-bis(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 TUFRXHHUCQSMFN-MBGJXREMSA-N. The full InChI is InChI=1S/C40H51FN4O7/c1-24(2)18-29-23-51-34-11-9-8-10-31(34)38(47)44-32(21-37(46)43-33(19-25(3)4)40(49)45(29)7)39(48)42-27(6)22-50-35-17-14-28(41)20-36(35)52-30-15-12-26(5)13-16-30/h8-17,20,24-25,27,29,32-33H,18-19,21-23H2,1-7H3,(H,42,48)(H,43,46)(H,44,47)/t27-,29-,32+,33-/m1/s1.

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

(4R,7R,11S)-N-[(2R)-1-[4-fluoro-2-(4-methylphenoxy)phenoxy]propan-2-yl]-5-methyl-4,7-bis(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 718.87 g/mol, XLogP of 5.80, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R,11S)-N-[(2R)-1-[4-fluoro-2-(4-methylphenoxy)phenoxy]propan-2-yl]-5-methyl-4,7-bis(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 133074633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).