(7R,12S)-N-[(2R)-1-(3-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C36H43FN4O7 — CID 133075748

About (7R,12S)-N-[(2R)-1-(3-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(7R,12S)-N-[(2R)-1-(3-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 133075748) has the molecular formula C36H43FN4O7 and a molecular weight of 662.76 g/mol. Its IUPAC name is (7R,12S)-N-[(2R)-1-(3-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

• Compound Name: (7R,12S)-N-[(2R)-1-(3-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• PubChem CID: 133075748
• Molecular Formula: C36H43FN4O7
• Molecular Weight: 662.76 g/mol
• Exact Mass: 662.31
• IUPAC Name: (7R,12S)-N-[(2R)-1-(3-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
• SMILES: CC(C)C[C@H]1NC(=O)CC[C@@H](C(=O)N[C@H](C)COc2cccc(F)c2Oc2ccccc2)NC(=O)c2ccccc2OCCN(C)C1=O
• InChI: InChI=1S/C36H43FN4O7/c1-23(2)21-29-36(45)41(4)19-20-46-30-15-9-8-13-26(30)34(43)40-28(17-18-32(42)39-29)35(44)38-24(3)22-47-31-16-10-14-27(37)33(31)48-25-11-6-5-7-12-25/h5-16,23-24,28-29H,17-22H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t24-,28+,29-/m1/s1
• InChIKey: SBYBVSHIPPZDSV-OFQAEJFBSA-N
• XLogP: 4.46
• 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	662.76
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R,12S)-N-[(2R)-1-(3-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The IUPAC name of (7R,12S)-N-[(2R)-1-(3-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 133075748) is (7R,12S)-N-[(2R)-1-(3-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

What is the SMILES notation for (7R,12S)-N-[(2R)-1-(3-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The canonical SMILES for (7R,12S)-N-[(2R)-1-(3-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is CC(C)C[C@H]1NC(=O)CC[C@@H](C(=O)N[C@H](C)COc2cccc(F)c2Oc2ccccc2)NC(=O)c2ccccc2OCCN(C)C1=O.

What is the InChIKey of (7R,12S)-N-[(2R)-1-(3-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

The InChIKey is SBYBVSHIPPZDSV-OFQAEJFBSA-N. The full InChI is InChI=1S/C36H43FN4O7/c1-23(2)21-29-36(45)41(4)19-20-46-30-15-9-8-13-26(30)34(43)40-28(17-18-32(42)39-29)35(44)38-24(3)22-47-31-16-10-14-27(37)33(31)48-25-11-6-5-7-12-25/h5-16,23-24,28-29H,17-22H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t24-,28+,29-/m1/s1.

What are the key properties of (7R,12S)-N-[(2R)-1-(3-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?

(7R,12S)-N-[(2R)-1-(3-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 662.76 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,12S)-N-[(2R)-1-(3-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-7-(2-methylpropyl)-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 133075748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).