4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine

C26H23FN2O2 — CID 42480217

IUPAC4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(Cc1cccc(F)c1)C2
InChIInChI=1S/C26H23FN2O2/c1-30-25-14-20(21-12-19-6-2-3-8-24(19)28-15-21)13-22-17-29(9-10-31-26(22)25)16-18-5-4-7-23(27)11-18/h2-8,11-15H,9-10,16-17H2,1H3
InChIKeyUHCGQHRWQSTACA-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.44
Rot. Bonds4

About 4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine

4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 42480217) has the molecular formula C26H23FN2O2 and a molecular weight of 414.48 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID42480217
Molecular FormulaC26H23FN2O2
Molecular Weight414.48 g/mol
Exact Mass414.17
IUPAC Name4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(Cc1cccc(F)c1)C2
InChIInChI=1S/C26H23FN2O2/c1-30-25-14-20(21-12-19-6-2-3-8-24(19)28-15-21)13-22-17-29(9-10-31-26(22)25)16-18-5-4-7-23(27)11-18/h2-8,11-15H,9-10,16-17H2,1H3
InChIKeyUHCGQHRWQSTACA-UHFFFAOYSA-N
XLogP5.44
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

9-methoxy-4-[(3-methylphenyl)methyl]-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42467882
4-[(2,4-dimethoxyphenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436717
7-(5-chloro-2-pyridinyl)-9-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42273419
2-(3,5-dimethylpyrazol-1-yl)-1-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 42340247
ethyl 4-(9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
CID 42484451
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26358741
7-(1-benzothiophen-2-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180263
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42367193
4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26343370
7-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42539369
4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42172091

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine (CID 42480217) is 4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(Cc1cccc(F)c1)C2.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is UHCGQHRWQSTACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2/c1-30-25-14-20(21-12-19-6-2-3-8-24(19)28-15-21)13-22-17-29(9-10-31-26(22)25)16-18-5-4-7-23(27)11-18/h2-8,11-15H,9-10,16-17H2,1H3.
What are the key properties of 4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine?
4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 414.48 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 42480217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).