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

C22H17F3N2O2 — CID 71183269

IUPAC4-benzyl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
SMILESO=C1c2nc(-c3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1ccccc1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)17-8-6-16(7-9-17)18-10-11-19-20(26-18)21(28)27(12-13-29-19)14-15-4-2-1-3-5-15/h1-11H,12-14H2
InChIKeyRASRPZOJZPNLCM-UHFFFAOYSA-N
MW398.38 g/mol
LogP4.80
Rot. Bonds3

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

4-benzyl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one (PubChem CID 71183269) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is 4-benzyl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-benzyl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
PubChem CID71183269
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name4-benzyl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
SMILESO=C1c2nc(-c3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1ccccc1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)17-8-6-16(7-9-17)18-10-11-19-20(26-18)21(28)27(12-13-29-19)14-15-4-2-1-3-5-15/h1-11H,12-14H2
InChIKeyRASRPZOJZPNLCM-UHFFFAOYSA-N
XLogP4.80
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-benzyl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 10311116
CID 10311116
CID 71183270
CID 71183270
CID 71183285
CID 71183285
CID 89350072
CID 89350072
CID 118255620
CID 118255620
CID 10692025
CID 10692025
CID 137640092
CID 137640092
CID 162654821
CID 162654821
CID 162661975
CID 162661975
CID 164619701
CID 164619701
CID 164625558
CID 164625558
CID 86272128
CID 86272128

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?
The IUPAC name of 4-benzyl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one (CID 71183269) is 4-benzyl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-benzyl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-benzyl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one is O=C1c2nc(-c3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1ccccc1.
What is the InChIKey of 4-benzyl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?
The InChIKey is RASRPZOJZPNLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c23-22(24,25)17-8-6-16(7-9-17)18-10-11-19-20(26-18)21(28)27(12-13-29-19)14-15-4-2-1-3-5-15/h1-11H,12-14H2.
What are the key properties of 4-benzyl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?
4-benzyl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one has a molecular weight of 398.38 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 71183269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).