4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one

C19H19F3N2O3 — CID 139604292

IUPAC4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one
SMILESCOc1ccc(CN2CC(C)(C)Oc3nc(C(F)(F)F)ccc3C2=O)cc1
InChIInChI=1S/C19H19F3N2O3/c1-18(2)11-24(10-12-4-6-13(26-3)7-5-12)17(25)14-8-9-15(19(20,21)22)23-16(14)27-18/h4-9H,10-11H2,1-3H3
InChIKeyISBSVXUXCONJPV-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.92
Rot. Bonds3

About 4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one

4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 139604292) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one
PubChem CID139604292
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one
SMILESCOc1ccc(CN2CC(C)(C)Oc3nc(C(F)(F)F)ccc3C2=O)cc1
InChIInChI=1S/C19H19F3N2O3/c1-18(2)11-24(10-12-4-6-13(26-3)7-5-12)17(25)14-8-9-15(19(20,21)22)23-16(14)27-18/h4-9H,10-11H2,1-3H3
InChIKeyISBSVXUXCONJPV-UHFFFAOYSA-N
XLogP3.92
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-methoxyphenyl)methyl]-1-methyl-3-azatetracyclo[10.2.1.05,14.08,13]pentadeca-5(14),6,8(13),9,11-pentaen-4-one
CID 171481605
5-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-1,3-oxazolidin-2-one
CID 115064763
5-fluoro-6-(1-fluorocyclopropyl)-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 163371498
6-ethenyl-5-fluoro-2-[(4-methoxyphenyl)methyl]spiro[3H-isoquinoline-4,1'-cyclopropane]-1-one
CID 163371729
2-[(4-methoxyphenyl)methyl]-8-[2-(trifluoromethyl)pyridine-4-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
CID 131691683
5-amino-1-[(4-methoxyphenyl)methyl]-5-methylpiperidin-2-one
CID 129101346
1,4-bis[(4-methoxyphenyl)methyl]-3-methylidenepiperazine-2,5-dione
CID 91314471
1-[(4-methoxyphenyl)methyl]-4-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 135102768
3,10,17,24-tetrakis[(4-methoxyphenyl)methyl]-3,10,17,24-tetrazapentacyclo[24.2.2.25,8.212,15.219,22]hexatriaconta-1(29),5,7,12,14,19(32),20,22(31),26(30),27,33,35-dodecaene-2,9,16,23-tetrone
CID 132575390
N-methoxy-2-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carboxamide
CID 169179758
4-[(4-methoxyphenyl)methyl]-2-methyl-8-piperidin-4-yloxy-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 166501332
3-[(4-methoxyphenyl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 115067319

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one (CID 139604292) is 4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one is COc1ccc(CN2CC(C)(C)Oc3nc(C(F)(F)F)ccc3C2=O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one?
The InChIKey is ISBSVXUXCONJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-18(2)11-24(10-12-4-6-13(26-3)7-5-12)17(25)14-8-9-15(19(20,21)22)23-16(14)27-18/h4-9H,10-11H2,1-3H3.
What are the key properties of 4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one?
4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one has a molecular weight of 380.37 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-2,2-dimethyl-8-(trifluoromethyl)-3H-pyrido[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 139604292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).