7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C25H25FN2O4 — CID 46394375

IUPAC7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCOc2ccc(COCc3cccc(F)c3)cc2C1
InChIInChI=1S/C25H25FN2O4/c1-30-24-8-3-2-7-22(24)27-25(29)28-11-12-32-23-10-9-19(13-20(23)15-28)17-31-16-18-5-4-6-21(26)14-18/h2-10,13-14H,11-12,15-17H2,1H3,(H,27,29)
InChIKeyUBWIIZJVQBEYPR-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.98
Rot. Bonds6

About 7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 46394375) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID46394375
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCOc2ccc(COCc3cccc(F)c3)cc2C1
InChIInChI=1S/C25H25FN2O4/c1-30-24-8-3-2-7-22(24)27-25(29)28-11-12-32-23-10-9-19(13-20(23)15-28)17-31-16-18-5-4-6-21(26)14-18/h2-10,13-14H,11-12,15-17H2,1H3,(H,27,29)
InChIKeyUBWIIZJVQBEYPR-UHFFFAOYSA-N
XLogP4.98
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate
CID 144692531
7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837765
N-(3,4-dimethoxyphenyl)-7-[(4-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837601
N-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837858
N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837948
7-[(4-chlorophenyl)methoxymethyl]-N-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837945
2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 50837905
7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 100698464
7-[(3-fluorophenyl)methoxymethyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 46394416
N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837923
ethyl 4-[[7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]benzoate
CID 50837926
cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46394340

Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 46394375) is 7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is COc1ccccc1NC(=O)N1CCOc2ccc(COCc3cccc(F)c3)cc2C1.
What is the InChIKey of 7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is UBWIIZJVQBEYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-30-24-8-3-2-7-22(24)27-25(29)28-11-12-32-23-10-9-19(13-20(23)15-28)17-31-16-18-5-4-6-21(26)14-18/h2-10,13-14H,11-12,15-17H2,1H3,(H,27,29).
What are the key properties of 7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 436.48 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 46394375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).