(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

C34H43FN4O6 — CID 133078865

IUPAC(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
SMILESCC(C)C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CC(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C34H43FN4O6/c1-22(2)17-25-20-45-29-11-4-3-9-26(29)31(41)38-27(19-30(40)39-14-6-10-28(39)33(43)37-25)32(42)36-21-34(12-15-44-16-13-34)23-7-5-8-24(35)18-23/h3-5,7-9,11,18,22,25,27-28H,6,10,12-17,19-21H2,1-2H3,(H,36,42)(H,37,43)(H,38,41)/t25-,27+,28+/m1/s1
InChIKeyKOUQRQXODXPYOD-PKXQUSJVSA-N
MW622.74 g/mol
LogP3.09
Rot. Bonds6

About (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

(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 (PubChem CID 133078865) has the molecular formula C34H43FN4O6 and a molecular weight of 622.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133078865
Molecular FormulaC34H43FN4O6
Molecular Weight622.74 g/mol
Exact Mass622.32
IUPAC Name(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
SMILESCC(C)C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CC(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C34H43FN4O6/c1-22(2)17-25-20-45-29-11-4-3-9-26(29)31(41)38-27(19-30(40)39-14-6-10-28(39)33(43)37-25)32(42)36-21-34(12-15-44-16-13-34)23-7-5-8-24(35)18-23/h3-5,7-9,11,18,22,25,27-28H,6,10,12-17,19-21H2,1-2H3,(H,36,42)(H,37,43)(H,38,41)/t25-,27+,28+/m1/s1
InChIKeyKOUQRQXODXPYOD-PKXQUSJVSA-N
XLogP3.09
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.74
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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-[[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
(4R,7R,11S)-N-[2-(4-fluorophenyl)ethyl]-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 133077485
(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
(4S,7S,11S)-7-[(2S)-butan-2-yl]-N-[2-(4-fluorophenoxy)ethyl]-4-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074742
(12S)-9-methyl-N-(2-methylpropyl)-10,14-dioxo-2-oxa-9,13-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 155998858
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]piperazine-2-carboxamide
CID 175658431
(4S,11S,14R,17S)-17-methyl-2,6,12,15-tetraoxo-14-propan-2-yl-N-(2-pyrazin-2-ylethyl)-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133076073
(7S,11S)-7-[(2R)-butan-2-yl]-N-[2-(3-fluorophenyl)ethyl]-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 110062512
(4S,11S,17R)-17-benzyl-N-[2-(3-methoxyphenyl)ethyl]-13-methyl-2,6,12,15-tetraoxo-19-oxa-3,7,13,16-tetrazatricyclo[18.4.0.07,11]tetracosa-1(24),20,22-triene-4-carboxamide
CID 133075287
(4S,12R,18S)-14-methyl-18-(2-methylpropyl)-2,7,13,16-tetraoxo-N-(2-pyrazin-2-ylethyl)-20-oxa-3,8,14,17-tetrazatricyclo[19.4.0.08,12]pentacosa-1(25),21,23-triene-4-carboxamide
CID 133074042

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@@H]1COc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CC(=O)N2CCC[C@H]2C(=O)N1.
What is the InChIKey of (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?
The InChIKey is KOUQRQXODXPYOD-PKXQUSJVSA-N. The full InChI is InChI=1S/C34H43FN4O6/c1-22(2)17-25-20-45-29-11-4-3-9-26(29)31(41)38-27(19-30(40)39-14-6-10-28(39)33(43)37-25)32(42)36-21-34(12-15-44-16-13-34)23-7-5-8-24(35)18-23/h3-5,7-9,11,18,22,25,27-28H,6,10,12-17,19-21H2,1-2H3,(H,36,42)(H,37,43)(H,38,41)/t25-,27+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 622.74 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133078865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).