1-(cyclopropylmethyl)-8-(3,5-difluorophenyl)-5H-4,1-benzoxazepin-2-one

C19H17F2NO2 — CID 71447992

IUPAC1-(cyclopropylmethyl)-8-(3,5-difluorophenyl)-5H-4,1-benzoxazepin-2-one
SMILESO=C1COCc2ccc(-c3cc(F)cc(F)c3)cc2N1CC1CC1
InChIInChI=1S/C19H17F2NO2/c20-16-5-15(6-17(21)8-16)13-3-4-14-10-24-11-19(23)22(18(14)7-13)9-12-1-2-12/h3-8,12H,1-2,9-11H2
InChIKeyVMPANZFBHIJQDW-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.90
Rot. Bonds3

About 1-(cyclopropylmethyl)-8-(3,5-difluorophenyl)-5H-4,1-benzoxazepin-2-one

1-(cyclopropylmethyl)-8-(3,5-difluorophenyl)-5H-4,1-benzoxazepin-2-one (PubChem CID 71447992) has the molecular formula C19H17F2NO2 and a molecular weight of 329.35 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-8-(3,5-difluorophenyl)-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-8-(3,5-difluorophenyl)-5H-4,1-benzoxazepin-2-one
PubChem CID71447992
Molecular FormulaC19H17F2NO2
Molecular Weight329.35 g/mol
Exact Mass329.12
IUPAC Name1-(cyclopropylmethyl)-8-(3,5-difluorophenyl)-5H-4,1-benzoxazepin-2-one
SMILESO=C1COCc2ccc(-c3cc(F)cc(F)c3)cc2N1CC1CC1
InChIInChI=1S/C19H17F2NO2/c20-16-5-15(6-17(21)8-16)13-3-4-14-10-24-11-19(23)22(18(14)7-13)9-12-1-2-12/h3-8,12H,1-2,9-11H2
InChIKeyVMPANZFBHIJQDW-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-8-(3,5-difluorophenyl)-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-8-(3,5-difluorophenyl)-5H-4,1-benzoxazepin-2-one (CID 71447992) is 1-(cyclopropylmethyl)-8-(3,5-difluorophenyl)-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-8-(3,5-difluorophenyl)-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-8-(3,5-difluorophenyl)-5H-4,1-benzoxazepin-2-one is O=C1COCc2ccc(-c3cc(F)cc(F)c3)cc2N1CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-8-(3,5-difluorophenyl)-5H-4,1-benzoxazepin-2-one?
The InChIKey is VMPANZFBHIJQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO2/c20-16-5-15(6-17(21)8-16)13-3-4-14-10-24-11-19(23)22(18(14)7-13)9-12-1-2-12/h3-8,12H,1-2,9-11H2.
What are the key properties of 1-(cyclopropylmethyl)-8-(3,5-difluorophenyl)-5H-4,1-benzoxazepin-2-one?
1-(cyclopropylmethyl)-8-(3,5-difluorophenyl)-5H-4,1-benzoxazepin-2-one has a molecular weight of 329.35 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-8-(3,5-difluorophenyl)-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71447992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).