4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[4-(dimethylamino)phenyl]-5H-pyrido[3,2-f][1,4]oxazepin-3-one

C25H21F6N3O2 — CID 87299880

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[4-(dimethylamino)phenyl]-5H-pyrido[3,2-f][1,4]oxazepin-3-one
SMILESCN(C)c1ccc(-c2ccnc3c2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)CO3)cc1
InChIInChI=1S/C25H21F6N3O2/c1-33(2)19-5-3-16(4-6-19)20-7-8-32-23-21(20)13-34(22(35)14-36-23)12-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31/h3-11H,12-14H2,1-2H3
InChIKeyXQBFZIURRPJSRM-UHFFFAOYSA-N
MW509.45 g/mol
LogP5.77
Rot. Bonds4

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

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[4-(dimethylamino)phenyl]-5H-pyrido[3,2-f][1,4]oxazepin-3-one (PubChem CID 87299880) has the molecular formula C25H21F6N3O2 and a molecular weight of 509.45 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[4-(dimethylamino)phenyl]-5H-pyrido[3,2-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[4-(dimethylamino)phenyl]-5H-pyrido[3,2-f][1,4]oxazepin-3-one
PubChem CID87299880
Molecular FormulaC25H21F6N3O2
Molecular Weight509.45 g/mol
Exact Mass509.15
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[4-(dimethylamino)phenyl]-5H-pyrido[3,2-f][1,4]oxazepin-3-one
SMILESCN(C)c1ccc(-c2ccnc3c2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)CO3)cc1
InChIInChI=1S/C25H21F6N3O2/c1-33(2)19-5-3-16(4-6-19)20-7-8-32-23-21(20)13-34(22(35)14-36-23)12-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31/h3-11H,12-14H2,1-2H3
InChIKeyXQBFZIURRPJSRM-UHFFFAOYSA-N
XLogP5.77
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 55.77
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-[4-(dimethylamino)phenyl]-5H-pyrido[3,2-f][1,4]oxazepin-3-one?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[4-(dimethylamino)phenyl]-5H-pyrido[3,2-f][1,4]oxazepin-3-one (CID 87299880) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[4-(dimethylamino)phenyl]-5H-pyrido[3,2-f][1,4]oxazepin-3-one.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[4-(dimethylamino)phenyl]-5H-pyrido[3,2-f][1,4]oxazepin-3-one?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[4-(dimethylamino)phenyl]-5H-pyrido[3,2-f][1,4]oxazepin-3-one is CN(C)c1ccc(-c2ccnc3c2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)CO3)cc1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[4-(dimethylamino)phenyl]-5H-pyrido[3,2-f][1,4]oxazepin-3-one?
The InChIKey is XQBFZIURRPJSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O2/c1-33(2)19-5-3-16(4-6-19)20-7-8-32-23-21(20)13-34(22(35)14-36-23)12-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31/h3-11H,12-14H2,1-2H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[4-(dimethylamino)phenyl]-5H-pyrido[3,2-f][1,4]oxazepin-3-one?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-[4-(dimethylamino)phenyl]-5H-pyrido[3,2-f][1,4]oxazepin-3-one has a molecular weight of 509.45 g/mol, XLogP of 5.77, 4 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-[4-(dimethylamino)phenyl]-5H-pyrido[3,2-f][1,4]oxazepin-3-one is sourced from PubChem (CID 87299880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).