4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

C25H20F6N2O2S — CID 15896163

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCSCc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C25H20F6N2O2S/c1-36-14-19-12-20(16-5-3-2-4-6-16)21-22(32-19)35-8-7-33(23(21)34)13-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31/h2-6,9-12H,7-8,13-14H2,1H3
InChIKeyXLHGLNSCPNQMFK-UHFFFAOYSA-N
MW526.50 g/mol
LogP6.68
Rot. Bonds5

About 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 15896163) has the molecular formula C25H20F6N2O2S and a molecular weight of 526.50 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
PubChem CID15896163
Molecular FormulaC25H20F6N2O2S
Molecular Weight526.50 g/mol
Exact Mass526.11
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCSCc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C25H20F6N2O2S/c1-36-14-19-12-20(16-5-3-2-4-6-16)21-22(32-19)35-8-7-33(23(21)34)13-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31/h2-6,9-12H,7-8,13-14H2,1H3
InChIKeyXLHGLNSCPNQMFK-UHFFFAOYSA-N
XLogP6.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cycloheptyl-5-(4-fluorophenyl)-2-[(4-fluorophenyl)methoxy]-6-methylpyridine-3-carboxamide
CID 162671694
4-[(3-Fluorophenyl)methyl]-8-methyl-2-propyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 134786600
[3,5-bis(trifluoromethyl)phenyl]-(6-phenyl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl)methanone
CID 87300340
2-[2-(Dimethylamino)ethyl]-4-methyl-2,3-dihydro-[1,4]oxazepino[7,6-b]quinolin-5-one
CID 14097141
4-[(3-Fluorophenyl)methyl]-8-methyl-2-(phenoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 134786442
4-[(3-Fluorophenyl)methyl]-2-[(4-methoxyphenoxy)methyl]-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 134787006
(2R)-8-methyl-2-(phenylmethoxymethyl)-4-(thiophen-2-ylmethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 132459806
4-Benzyl-2-(methoxymethyl)-8-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 134786577
4-Benzyl-8-methyl-2-(phenoxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 134786682
(8S)-8-Methyl-4-phenyl-6-[3,5-bis(trifluoromethyl)benzyl]-8,9-dihydro-7H-10-oxa-1,6-diazabenzocyclooctene-5(6H)-one
CID 11179432
4-[3,5-Bis(trifluoromethyl)benzyl]-2,3,4,5-tetrahydro-5-oxo-6-phenylpyrido[3,2-f][1,4]oxazepine
CID 11213473
4-[3,5-Bis(trifluoromethyl)benzyl]-6-phenyl-8-methyl-2,3-dihydropyrido[3,2-f]-1,4-oxazepine-5(4H)-one
CID 11225383

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (CID 15896163) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is CSCc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The InChIKey is XLHGLNSCPNQMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N2O2S/c1-36-14-19-12-20(16-5-3-2-4-6-16)21-22(32-19)35-8-7-33(23(21)34)13-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31/h2-6,9-12H,7-8,13-14H2,1H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one has a molecular weight of 526.50 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methylsulfanylmethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 15896163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).