(7R,12S)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C39H41FN4O7 — CID 133078614

IUPAC(7R,12S)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESC[C@H](COc1ccc(F)cc1Oc1ccccc1)NC(=O)[C@@H]1CCC(=O)N[C@H](Cc2ccccc2)C(=O)N(C)CCOc2ccccc2C(=O)N1
InChIInChI=1S/C39H41FN4O7/c1-26(25-50-34-19-17-28(40)24-35(34)51-29-13-7-4-8-14-29)41-38(47)31-18-20-36(45)42-32(23-27-11-5-3-6-12-27)39(48)44(2)21-22-49-33-16-10-9-15-30(33)37(46)43-31/h3-17,19,24,26,31-32H,18,20-23,25H2,1-2H3,(H,41,47)(H,42,45)(H,43,46)/t26-,31+,32-/m1/s1
InChIKeyKYBRHVIBQMFWQO-WHODAWOQSA-N
MW696.78 g/mol
LogP4.66
Rot. Bonds9

About (7R,12S)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(7R,12S)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 133078614) has the molecular formula C39H41FN4O7 and a molecular weight of 696.78 g/mol. Its IUPAC name is (7R,12S)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-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)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
PubChem CID133078614
Molecular FormulaC39H41FN4O7
Molecular Weight696.78 g/mol
Exact Mass696.30
IUPAC Name(7R,12S)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESC[C@H](COc1ccc(F)cc1Oc1ccccc1)NC(=O)[C@@H]1CCC(=O)N[C@H](Cc2ccccc2)C(=O)N(C)CCOc2ccccc2C(=O)N1
InChIInChI=1S/C39H41FN4O7/c1-26(25-50-34-19-17-28(40)24-35(34)51-29-13-7-4-8-14-29)41-38(47)31-18-20-36(45)42-32(23-27-11-5-3-6-12-27)39(48)44(2)21-22-49-33-16-10-9-15-30(33)37(46)43-31/h3-17,19,24,26,31-32H,18,20-23,25H2,1-2H3,(H,41,47)(H,42,45)(H,43,46)/t26-,31+,32-/m1/s1
InChIKeyKYBRHVIBQMFWQO-WHODAWOQSA-N
XLogP4.66
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.78
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (7R,12S)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide with MolForge

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Related Compounds

(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
(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
(7S,12S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]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 133075168
(7S,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]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 133075290
(7S,11S)-7-benzyl-N-[(2R)-1-[2-(3-chlorophenoxy)phenoxy]propan-2-yl]-5-ethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078842
(7R,11S)-N-[(2R)-1-[2-(3-chlorophenoxy)-4-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 175655293
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-pentan-3-yl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078451
(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
(7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076816
(7S,12S)-N-[2-(4-fluorophenoxy)ethyl]-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 133080067
(7R,12S)-7-benzyl-N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133075281
(7R,12S)-7-benzyl-N-[2-(4-chloro-3-methylphenoxy)ethyl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078867

Frequently Asked Questions

What is the IUPAC name of (7R,12S)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-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)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 133078614) is (7R,12S)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-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)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-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)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is C[C@H](COc1ccc(F)cc1Oc1ccccc1)NC(=O)[C@@H]1CCC(=O)N[C@H](Cc2ccccc2)C(=O)N(C)CCOc2ccccc2C(=O)N1.
What is the InChIKey of (7R,12S)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The InChIKey is KYBRHVIBQMFWQO-WHODAWOQSA-N. The full InChI is InChI=1S/C39H41FN4O7/c1-26(25-50-34-19-17-28(40)24-35(34)51-29-13-7-4-8-14-29)41-38(47)31-18-20-36(45)42-32(23-27-11-5-3-6-12-27)39(48)44(2)21-22-49-33-16-10-9-15-30(33)37(46)43-31/h3-17,19,24,26,31-32H,18,20-23,25H2,1-2H3,(H,41,47)(H,42,45)(H,43,46)/t26-,31+,32-/m1/s1.
What are the key properties of (7R,12S)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
(7R,12S)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-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 696.78 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,12S)-7-benzyl-N-[(2R)-1-(4-fluoro-2-phenoxyphenoxy)propan-2-yl]-5-methyl-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 133078614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).