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

C24H18F6N2O2 — CID 11225383

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C24H18F6N2O2/c1-14-9-19(16-5-3-2-4-6-16)20-21(31-14)34-8-7-32(22(20)33)13-15-10-17(23(25,26)27)12-18(11-15)24(28,29)30/h2-6,9-12H,7-8,13H2,1H3
InChIKeyCUVQFKQJMZONPG-UHFFFAOYSA-N
MW480.41 g/mol
LogP6.13
Rot. Bonds3

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

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 11225383) has the molecular formula C24H18F6N2O2 and a molecular weight of 480.41 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
PubChem CID11225383
Molecular FormulaC24H18F6N2O2
Molecular Weight480.41 g/mol
Exact Mass480.13
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C24H18F6N2O2/c1-14-9-19(16-5-3-2-4-6-16)20-21(31-14)34-8-7-32(22(20)33)13-15-10-17(23(25,26)27)12-18(11-15)24(28,29)30/h2-6,9-12H,7-8,13H2,1H3
InChIKeyCUVQFKQJMZONPG-UHFFFAOYSA-N
XLogP6.13
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxyethyl)-3-[6-[2-[3-(trifluoromethyl)phenyl]ethoxy]pyridin-2-yl]benzamide
CID 44206579
4-[(3-Fluoropyridin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183270
4-(Pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183285
7-[4-(Trifluoromethoxy)phenyl]-4-[[3-(trifluoromethyl)pyridin-2-yl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 89350072
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-3,4-dihydro-2H-pyrido[4,3-b][1,5]oxazocin-6-one
CID 44389642
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-morpholin-4-yl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 44389653
N-cycloheptyl-2-[(4-fluorophenyl)methoxy]-5-(4-methoxyphenyl)-6-methylpyridine-3-carboxamide
CID 162653908
N-cycloheptyl-2-[(4-fluorophenyl)methoxy]-6-methylpyridine-3-carboxamide
CID 162655994
N-cycloheptyl-5-(4-fluorophenyl)-2-[(4-fluorophenyl)methoxy]-6-methylpyridine-3-carboxamide
CID 162671694
N-(2-hydroxyethyl)-2-methoxy-6-(2-methyl-3-phenylphenyl)pyridine-3-carboxamide
CID 166627372
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

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-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-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (CID 11225383) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-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-methyl-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-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is Cc1cc(-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-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The InChIKey is CUVQFKQJMZONPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N2O2/c1-14-9-19(16-5-3-2-4-6-16)20-21(31-14)34-8-7-32(22(20)33)13-15-10-17(23(25,26)27)12-18(11-15)24(28,29)30/h2-6,9-12H,7-8,13H2,1H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one has a molecular weight of 480.41 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 11225383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).