4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine

C25H25F3N2O4 — CID 42168792

IUPAC4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(OC)c(CN2CCOc3c(cc(-c4ccc(C(F)(F)F)cn4)cc3OC)C2)c1
InChIInChI=1S/C25H25F3N2O4/c1-31-20-5-7-22(32-2)17(11-20)14-30-8-9-34-24-18(15-30)10-16(12-23(24)33-3)21-6-4-19(13-29-21)25(26,27)28/h4-7,10-13H,8-9,14-15H2,1-3H3
InChIKeyAYFLJMVZRBRECK-UHFFFAOYSA-N
MW474.48 g/mol
LogP5.19
Rot. Bonds6

About 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42168792) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42168792
Molecular FormulaC25H25F3N2O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1ccc(OC)c(CN2CCOc3c(cc(-c4ccc(C(F)(F)F)cn4)cc3OC)C2)c1
InChIInChI=1S/C25H25F3N2O4/c1-31-20-5-7-22(32-2)17(11-20)14-30-8-9-34-24-18(15-30)10-16(12-23(24)33-3)21-6-4-19(13-29-21)25(26,27)28/h4-7,10-13H,8-9,14-15H2,1-3H3
InChIKeyAYFLJMVZRBRECK-UHFFFAOYSA-N
XLogP5.19
TPSA53.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine 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

4-[(3,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26277458
4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42172091
7-(5-chloro-2-pyridinyl)-4-[(2-fluorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 42454547
7-(5-chloro-2-pyridinyl)-9-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42273419
9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436333
4-methoxy-2-[[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 26346334
ethyl 4-[9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
CID 118754784
4-[(2,4-dimethoxyphenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436717
4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 26348892
2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol
CID 118757703
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26358741
4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26343370

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 42168792) is 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine is COc1ccc(OC)c(CN2CCOc3c(cc(-c4ccc(C(F)(F)F)cn4)cc3OC)C2)c1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is AYFLJMVZRBRECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O4/c1-31-20-5-7-22(32-2)17(11-20)14-30-8-9-34-24-18(15-30)10-16(12-23(24)33-3)21-6-4-19(13-29-21)25(26,27)28/h4-7,10-13H,8-9,14-15H2,1-3H3.
What are the key properties of 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 474.48 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42168792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).