(3S,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

C29H30F6N6O3 — CID 177333505

IUPAC(3S,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESC/C=C1/CNC(=O)c2c(nc(-c3c(F)c(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2ccc(=O)n(C)c2)O[C@@H](C)CCN1
InChIInChI=1S/C29H30F6N6O3/c1-5-16-11-39-27(43)19-25(38-10-15-6-7-17(42)41(4)12-15)23(32)26(40-28(19)44-13(2)8-9-37-16)18-20(29(33,34)35)14(3)21(30)24(36)22(18)31/h5-7,12-13,37H,8-11,36H2,1-4H3,(H,38,40)(H,39,43)/b16-5-/t13-/m0/s1
InChIKeyTYOOUWKMWHAPAG-LDFHSBOYSA-N
MW624.59 g/mol
LogP4.78
Rot. Bonds4

About (3S,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

(3S,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (PubChem CID 177333505) has the molecular formula C29H30F6N6O3 and a molecular weight of 624.59 g/mol. Its IUPAC name is (3S,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.

Molecular Properties

Compound Name(3S,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
PubChem CID177333505
Molecular FormulaC29H30F6N6O3
Molecular Weight624.59 g/mol
Exact Mass624.23
IUPAC Name(3S,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESC/C=C1/CNC(=O)c2c(nc(-c3c(F)c(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2ccc(=O)n(C)c2)O[C@@H](C)CCN1
InChIInChI=1S/C29H30F6N6O3/c1-5-16-11-39-27(43)19-25(38-10-15-6-7-17(42)41(4)12-15)23(32)26(40-28(19)44-13(2)8-9-37-16)18-20(29(33,34)35)14(3)21(30)24(36)22(18)31/h5-7,12-13,37H,8-11,36H2,1-4H3,(H,38,40)(H,39,43)/b16-5-/t13-/m0/s1
InChIKeyTYOOUWKMWHAPAG-LDFHSBOYSA-N
XLogP4.78
TPSA123.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.59
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-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

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-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896167
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
6-(2,6-diethylphenyl)-4-ethoxy-N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyridine-3-carboxamide
CID 66994195
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-3,4-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-8-carboxamide
CID 88337116
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-7-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 142252492
3-(2-ethoxypyridin-3-yl)-6-[(2R)-2-ethyl-4-[2-methoxy-6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide
CID 146361724
acetyl acetate;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 158384266
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-[(dimethylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;N-methylmethanamine
CID 160615170

Frequently Asked Questions

What is the IUPAC name of (3S,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The IUPAC name of (3S,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (CID 177333505) is (3S,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-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,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The canonical SMILES for (3S,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is C/C=C1/CNC(=O)c2c(nc(-c3c(F)c(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2ccc(=O)n(C)c2)O[C@@H](C)CCN1.
What is the InChIKey of (3S,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The InChIKey is TYOOUWKMWHAPAG-LDFHSBOYSA-N. The full InChI is InChI=1S/C29H30F6N6O3/c1-5-16-11-39-27(43)19-25(38-10-15-6-7-17(42)41(4)12-15)23(32)26(40-28(19)44-13(2)8-9-37-16)18-20(29(33,34)35)14(3)21(30)24(36)22(18)31/h5-7,12-13,37H,8-11,36H2,1-4H3,(H,38,40)(H,39,43)/b16-5-/t13-/m0/s1.
What are the key properties of (3S,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
(3S,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 624.59 g/mol, XLogP of 4.78, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7Z)-14-[3-amino-2,4-difluoro-5-methyl-6-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 177333505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).