(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

C27H29F5N6O3 — CID 177333469

IUPAC(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(NCc4ccn(C)c(=O)c4)c2F)C(=O)NCCNCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C27H29F5N6O3/c1-13-4-6-34-7-8-35-25(40)19-24(36-12-15-5-9-38(3)18(39)10-15)22(29)23(37-26(19)41-13)16-11-17(33)21(28)14(2)20(16)27(30,31)32/h5,9-11,13,34H,4,6-8,12,33H2,1-3H3,(H,35,40)(H,36,37)/t13-/m0/s1
InChIKeyQHEFVOUHGBMUOZ-ZDUSSCGKSA-N
MW580.56 g/mol
LogP3.74
Rot. Bonds4

About (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (PubChem CID 177333469) has the molecular formula C27H29F5N6O3 and a molecular weight of 580.56 g/mol. Its IUPAC name is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.

Molecular Properties

Compound Name(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
PubChem CID177333469
Molecular FormulaC27H29F5N6O3
Molecular Weight580.56 g/mol
Exact Mass580.22
IUPAC Name(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(NCc4ccn(C)c(=O)c4)c2F)C(=O)NCCNCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C27H29F5N6O3/c1-13-4-6-34-7-8-35-25(40)19-24(36-12-15-5-9-38(3)18(39)10-15)22(29)23(37-26(19)41-13)16-11-17(33)21(28)14(2)20(16)27(30,31)32/h5,9-11,13,34H,4,6-8,12,33H2,1-3H3,(H,35,40)(H,36,37)/t13-/m0/s1
InChIKeyQHEFVOUHGBMUOZ-ZDUSSCGKSA-N
XLogP3.74
TPSA123.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.56
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one with MolForge

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Related Compounds

N-cycloheptyl-5-(4-fluorophenyl)-2-[(4-fluorophenyl)methoxy]-6-methylpyridine-3-carboxamide
CID 162671694
2-Methyl-4-phenyl-6-[3,5-bis(trifluoromethyl)benzyl]-8,9-dihydro-7H-10-oxa-1,6-diazabenzocyclooctene-5(6H)-one
CID 11752273
8-(Aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896164
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-(methylaminomethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896165
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896166
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896167
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896168
N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide
CID 15896169
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide
CID 18387241
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide
CID 18387327
N-[(3-fluorophenyl)methyl]-4-methyl-2-(2,2,2-trifluoroethoxy)-7-(trifluoromethyl)quinoline-3-carboxamide
CID 56847781
2-ethoxy-N-[(3-fluorophenyl)methyl]-4-(trifluoromethyl)quinoline-3-carboxamide
CID 56847813

Frequently Asked Questions

What is the IUPAC name of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The IUPAC name of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (CID 177333469) is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.
What is the SMILES notation for (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The canonical SMILES for (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is Cc1c(F)c(N)cc(-c2nc3c(c(NCc4ccn(C)c(=O)c4)c2F)C(=O)NCCNCC[C@H](C)O3)c1C(F)(F)F.
What is the InChIKey of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The InChIKey is QHEFVOUHGBMUOZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C27H29F5N6O3/c1-13-4-6-34-7-8-35-25(40)19-24(36-12-15-5-9-38(3)18(39)10-15)22(29)23(37-26(19)41-13)16-11-17(33)21(28)14(2)20(16)27(30,31)32/h5,9-11,13,34H,4,6-8,12,33H2,1-3H3,(H,35,40)(H,36,37)/t13-/m0/s1.
What are the key properties of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 580.56 g/mol, XLogP of 3.74, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3-methyl-12-[(1-methyl-2-oxo-4-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 177333469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).