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

C27H24F6N2O3 — CID 15896162

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-8-(propan-2-yloxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCC(C)OCc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C27H24F6N2O3/c1-16(2)38-15-21-13-22(18-6-4-3-5-7-18)23-24(34-21)37-9-8-35(25(23)36)14-17-10-19(26(28,29)30)12-20(11-17)27(31,32)33/h3-7,10-13,16H,8-9,14-15H2,1-2H3
InChIKeyAKSYPKPBDNDZNB-UHFFFAOYSA-N
MW538.49 g/mol
LogP6.75
Rot. Bonds6

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

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-8-(propan-2-yloxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 15896162) has the molecular formula C27H24F6N2O3 and a molecular weight of 538.49 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-8-(propan-2-yloxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-8-(propan-2-yloxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
PubChem CID15896162
Molecular FormulaC27H24F6N2O3
Molecular Weight538.49 g/mol
Exact Mass538.17
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-8-(propan-2-yloxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCC(C)OCc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C27H24F6N2O3/c1-16(2)38-15-21-13-22(18-6-4-3-5-7-18)23-24(34-21)37-9-8-35(25(23)36)14-17-10-19(26(28,29)30)12-20(11-17)27(31,32)33/h3-7,10-13,16H,8-9,14-15H2,1-2H3
InChIKeyAKSYPKPBDNDZNB-UHFFFAOYSA-N
XLogP6.75
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.49
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-8-(propan-2-yloxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-8-(propan-2-yloxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (CID 15896162) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-8-(propan-2-yloxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-8-(propan-2-yloxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-8-(propan-2-yloxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is CC(C)OCc1cc(-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]-6-phenyl-8-(propan-2-yloxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The InChIKey is AKSYPKPBDNDZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N2O3/c1-16(2)38-15-21-13-22(18-6-4-3-5-7-18)23-24(34-21)37-9-8-35(25(23)36)14-17-10-19(26(28,29)30)12-20(11-17)27(31,32)33/h3-7,10-13,16H,8-9,14-15H2,1-2H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-8-(propan-2-yloxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-8-(propan-2-yloxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one has a molecular weight of 538.49 g/mol, XLogP of 6.75, 6 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]-6-phenyl-8-(propan-2-yloxymethyl)-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 15896162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).