(4R,7S,12S)-7-benzyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

C39H47FN4O6 — CID 133074097

IUPAC(4R,7S,12S)-7-benzyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C39H47FN4O6/c1-26(2)32-24-50-34-15-8-7-14-30(34)36(46)42-31(16-17-35(45)44(3)33(38(48)43-32)22-27-10-5-4-6-11-27)37(47)41-25-39(18-20-49-21-19-39)28-12-9-13-29(40)23-28/h4-15,23,26,31-33H,16-22,24-25H2,1-3H3,(H,41,47)(H,42,46)(H,43,48)/t31-,32-,33-/m0/s1
InChIKeyWKJXVICWIPRJBA-ZDCRTTOTSA-N
MW686.83 g/mol
LogP4.17
Rot. Bonds7

About (4R,7S,12S)-7-benzyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide

(4R,7S,12S)-7-benzyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (PubChem CID 133074097) has the molecular formula C39H47FN4O6 and a molecular weight of 686.83 g/mol. Its IUPAC name is (4R,7S,12S)-7-benzyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.

Molecular Properties

Compound Name(4R,7S,12S)-7-benzyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
PubChem CID133074097
Molecular FormulaC39H47FN4O6
Molecular Weight686.83 g/mol
Exact Mass686.35
IUPAC Name(4R,7S,12S)-7-benzyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
SMILESCC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C39H47FN4O6/c1-26(2)32-24-50-34-15-8-7-14-30(34)36(46)42-31(16-17-35(45)44(3)33(38(48)43-32)22-27-10-5-4-6-11-27)37(47)41-25-39(18-20-49-21-19-39)28-12-9-13-29(40)23-28/h4-15,23,26,31-33H,16-22,24-25H2,1-3H3,(H,41,47)(H,42,46)(H,43,48)/t31-,32-,33-/m0/s1
InChIKeyWKJXVICWIPRJBA-ZDCRTTOTSA-N
XLogP4.17
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.83
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4R,7S,12S)-7-benzyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-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

(7S,12S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-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 155992117
(4R,7S,12S)-7-benzyl-N-[3-(dimethylamino)propyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133076044
(4R,7S,14S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-4-(2-methylpropyl)-6,12,16-trioxo-2-oxa-5,11,15-triazatricyclo[15.4.0.07,11]henicosa-1(21),17,19-triene-14-carboxamide
CID 133078865
(11S)-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-5,8-dimethyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076058
(4S,7R,15S)-N-[2-(4-fluorophenyl)ethyl]-6,12,17-trioxo-4-propan-2-yl-2-oxa-5,11,16-triazatricyclo[16.4.0.07,11]docosa-1(22),18,20-triene-15-carboxamide
CID 133074951
(4R,12S)-8-benzyl-N-[2-(4-fluorophenoxy)ethyl]-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133077273
(4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133080287
(11S,16S)-11-benzyl-N-[(4-methoxyphenyl)methyl]-12-methyl-10,13,18-trioxo-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998963
(7S,12S)-7,8-dimethyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133080253
2-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 110739567
(4R,12S)-4-benzyl-N-[2-(4-fluorophenyl)-2-methylpropyl]-5,8-dimethyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074520
(4R,7S,12S)-7-benzyl-6,9,14-trioxo-4-propan-2-yl-N-(2-pyrazin-2-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133078264

Frequently Asked Questions

What is the IUPAC name of (4R,7S,12S)-7-benzyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The IUPAC name of (4R,7S,12S)-7-benzyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide (CID 133074097) is (4R,7S,12S)-7-benzyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide.
What is the SMILES notation for (4R,7S,12S)-7-benzyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The canonical SMILES for (4R,7S,12S)-7-benzyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is CC(C)[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1.
What is the InChIKey of (4R,7S,12S)-7-benzyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
The InChIKey is WKJXVICWIPRJBA-ZDCRTTOTSA-N. The full InChI is InChI=1S/C39H47FN4O6/c1-26(2)32-24-50-34-15-8-7-14-30(34)36(46)42-31(16-17-35(45)44(3)33(38(48)43-32)22-27-10-5-4-6-11-27)37(47)41-25-39(18-20-49-21-19-39)28-12-9-13-29(40)23-28/h4-15,23,26,31-33H,16-22,24-25H2,1-3H3,(H,41,47)(H,42,46)(H,43,48)/t31-,32-,33-/m0/s1.
What are the key properties of (4R,7S,12S)-7-benzyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide?
(4R,7S,12S)-7-benzyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide has a molecular weight of 686.83 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,12S)-7-benzyl-N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-8-methyl-6,9,14-trioxo-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide is sourced from PubChem (CID 133074097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).