1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one

C24H21F2NO3 — CID 71447566

IUPAC1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one
SMILESCOCc1cccc(-c2ccc3c(c2)COCC(=O)N3Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C24H21F2NO3/c1-29-13-16-3-2-4-18(7-16)19-5-6-23-20(10-19)14-30-15-24(28)27(23)12-17-8-21(25)11-22(26)9-17/h2-11H,12-15H2,1H3
InChIKeyRJBJOHWJORDCNY-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.84
Rot. Bonds5

About 1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one

1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one (PubChem CID 71447566) has the molecular formula C24H21F2NO3 and a molecular weight of 409.43 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one
PubChem CID71447566
Molecular FormulaC24H21F2NO3
Molecular Weight409.43 g/mol
Exact Mass409.15
IUPAC Name1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one
SMILESCOCc1cccc(-c2ccc3c(c2)COCC(=O)N3Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C24H21F2NO3/c1-29-13-16-3-2-4-18(7-16)19-5-6-23-20(10-19)14-30-15-24(28)27(23)12-17-8-21(25)11-22(26)9-17/h2-11H,12-15H2,1H3
InChIKeyRJBJOHWJORDCNY-UHFFFAOYSA-N
XLogP4.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one (CID 71447566) is 1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one is COCc1cccc(-c2ccc3c(c2)COCC(=O)N3Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one?
The InChIKey is RJBJOHWJORDCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2NO3/c1-29-13-16-3-2-4-18(7-16)19-5-6-23-20(10-19)14-30-15-24(28)27(23)12-17-8-21(25)11-22(26)9-17/h2-11H,12-15H2,1H3.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one?
1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one has a molecular weight of 409.43 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71447566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).