(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

C33H43FN4O6 — CID 155992117

IUPAC(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
SMILESCC(C)C[C@H]1C(=O)NCCOc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC(=O)N1C
InChIInChI=1S/C33H43FN4O6/c1-22(2)19-27-32(42)35-15-18-44-28-10-5-4-9-25(28)30(40)37-26(11-12-29(39)38(27)3)31(41)36-21-33(13-16-43-17-14-33)23-7-6-8-24(34)20-23/h4-10,20,22,26-27H,11-19,21H2,1-3H3,(H,35,42)(H,36,41)(H,37,40)/t26-,27-/m0/s1
InChIKeyLVRBCYJIYZYXFC-SVBPBHIXSA-N
MW610.73 g/mol
LogP2.95
Rot. Bonds6

About (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

(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 (PubChem CID 155992117) has the molecular formula C33H43FN4O6 and a molecular weight of 610.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155992117
Molecular FormulaC33H43FN4O6
Molecular Weight610.73 g/mol
Exact Mass610.32
IUPAC Name(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
SMILESCC(C)C[C@H]1C(=O)NCCOc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC(=O)N1C
InChIInChI=1S/C33H43FN4O6/c1-22(2)19-27-32(42)35-15-18-44-28-10-5-4-9-25(28)30(40)37-26(11-12-29(39)38(27)3)31(41)36-21-33(13-16-43-17-14-33)23-7-6-8-24(34)20-23/h4-10,20,22,26-27H,11-19,21H2,1-3H3,(H,35,42)(H,36,41)(H,37,40)/t26-,27-/m0/s1
InChIKeyLVRBCYJIYZYXFC-SVBPBHIXSA-N
XLogP2.95
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.73
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H]1C(=O)NCCOc2ccccc2C(=O)N[C@H](C(=O)NCC2(c3cccc(F)c3)CCOCC2)CCC(=O)N1C.
What is the InChIKey of (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?
The InChIKey is LVRBCYJIYZYXFC-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H43FN4O6/c1-22(2)19-27-32(42)35-15-18-44-28-10-5-4-9-25(28)30(40)37-26(11-12-29(39)38(27)3)31(41)36-21-33(13-16-43-17-14-33)23-7-6-8-24(34)20-23/h4-10,20,22,26-27H,11-19,21H2,1-3H3,(H,35,42)(H,36,41)(H,37,40)/t26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 610.73 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155992117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).