4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

C24H18F6N2O2 — CID 11363632

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCc1cnc2c(c1-c1ccccc1)C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCO2
InChIInChI=1S/C24H18F6N2O2/c1-14-12-31-21-20(19(14)16-5-3-2-4-6-16)22(33)32(7-8-34-21)13-15-9-17(23(25,26)27)11-18(10-15)24(28,29)30/h2-6,9-12H,7-8,13H2,1H3
InChIKeySWINCDUVGGESBE-UHFFFAOYSA-N
MW480.41 g/mol
LogP6.13
Rot. Bonds3

About 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 11363632) 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]-7-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
PubChem CID11363632
Molecular FormulaC24H18F6N2O2
Molecular Weight480.41 g/mol
Exact Mass480.13
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCc1cnc2c(c1-c1ccccc1)C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCO2
InChIInChI=1S/C24H18F6N2O2/c1-14-12-31-21-20(19(14)16-5-3-2-4-6-16)22(33)32(7-8-34-21)13-15-9-17(23(25,26)27)11-18(10-15)24(28,29)30/h2-6,9-12H,7-8,13H2,1H3
InChIKeySWINCDUVGGESBE-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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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-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]-7-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (CID 11363632) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-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]-7-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]-7-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is Cc1cnc2c(c1-c1ccccc1)C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCO2.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The InChIKey is SWINCDUVGGESBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N2O2/c1-14-12-31-21-20(19(14)16-5-3-2-4-6-16)22(33)32(7-8-34-21)13-15-9-17(23(25,26)27)11-18(10-15)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]-7-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-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]-7-methyl-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 11363632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).