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

C26H22F6N2O2 — CID 142252492

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-7-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCc1cc(-c2ccccc2C)c2c(n1)OCCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C26H22F6N2O2/c1-15-6-3-4-7-20(15)21-10-16(2)33-23-22(21)24(35)34(8-5-9-36-23)14-17-11-18(25(27,28)29)13-19(12-17)26(30,31)32/h3-4,6-7,10-13H,5,8-9,14H2,1-2H3
InChIKeyHYKYHIZYQVBOHJ-UHFFFAOYSA-N
MW508.46 g/mol
LogP6.83
Rot. Bonds3

About 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

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 (PubChem CID 142252492) has the molecular formula C26H22F6N2O2 and a molecular weight of 508.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-7-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID142252492
Molecular FormulaC26H22F6N2O2
Molecular Weight508.46 g/mol
Exact Mass508.16
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-7-(2-methylphenyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCc1cc(-c2ccccc2C)c2c(n1)OCCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C26H22F6N2O2/c1-15-6-3-4-7-20(15)21-10-16(2)33-23-22(21)24(35)34(8-5-9-36-23)14-17-11-18(25(27,28)29)13-19(12-17)26(30,31)32/h3-4,6-7,10-13H,5,8-9,14H2,1-2H3
InChIKeyHYKYHIZYQVBOHJ-UHFFFAOYSA-N
XLogP6.83
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.46
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3,5-bis(trifluoromethyl)benzyl]-7-(2-methylphenyl)-6-oxo-9-[4-(pyrrolidine-1-yl)piperidine-1-yl]-2,3,4,5-tetrahydro-6H-pyrido[2,3-b][1,5]oxazocine
CID 9895765
(8S)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)-8-methyl-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
CID 44424129
6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
CID 44424130
N-(2-hydroxyethyl)-3-[6-[2-[3-(trifluoromethyl)phenyl]ethoxy]pyridin-2-yl]benzamide
CID 44206579
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-(4-methylpiperazin-1-yl)-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 44389638
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
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-pyrrolidin-1-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 44389660
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-phenyl-9-piperidin-1-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 44389665
(8R)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)-8-methyl-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one
CID 44424128
N-cycloheptyl-2-[(4-fluorophenyl)methoxy]-5-(4-methoxyphenyl)-6-methylpyridine-3-carboxamide
CID 162653908
N-cycloheptyl-5-(4-fluorophenyl)-2-[(4-fluorophenyl)methoxy]-6-methylpyridine-3-carboxamide
CID 162671694

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccccc2C)c2c(n1)OCCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.
What is the InChIKey of 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?
The InChIKey is HYKYHIZYQVBOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N2O2/c1-15-6-3-4-7-20(15)21-10-16(2)33-23-22(21)24(35)34(8-5-9-36-23)14-17-11-18(25(27,28)29)13-19(12-17)26(30,31)32/h3-4,6-7,10-13H,5,8-9,14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 508.46 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142252492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).