8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one

C18H17ClFNO2 — CID 71447828

IUPAC8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
SMILESCC(C)N1C(=O)COCc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C18H17ClFNO2/c1-11(2)21-17-8-13(12-5-6-16(20)15(19)7-12)3-4-14(17)9-23-10-18(21)22/h3-8,11H,9-10H2,1-2H3
InChIKeyVSQQJTALIOWOGF-UHFFFAOYSA-N
MW333.79 g/mol
LogP4.42
Rot. Bonds2

About 8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one

8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one (PubChem CID 71447828) has the molecular formula C18H17ClFNO2 and a molecular weight of 333.79 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
PubChem CID71447828
Molecular FormulaC18H17ClFNO2
Molecular Weight333.79 g/mol
Exact Mass333.09
IUPAC Name8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
SMILESCC(C)N1C(=O)COCc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C18H17ClFNO2/c1-11(2)21-17-8-13(12-5-6-16(20)15(19)7-12)3-4-14(17)9-23-10-18(21)22/h3-8,11H,9-10H2,1-2H3
InChIKeyVSQQJTALIOWOGF-UHFFFAOYSA-N
XLogP4.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-(4-methoxyphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
CID 71728548
7-(3-chloro-4-fluorophenyl)-1-methyl-5H-4,1-benzoxazepin-2-one
CID 71728840
7-(3,4-dimethylphenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
CID 71448775
7-(1-benzofuran-2-yl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one
CID 71447614
1-(3-chloro-4-fluorophenyl)-1-(1,3-dihydro-2-benzofuran-5-yl)-N-methylmethanamine
CID 82875403
7-fluoro-1-propan-2-yl-3,4-dihydroquinolin-2-one
CID 163270720
1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one
CID 54538115
6-chloro-1-propan-2-yl-4H-3,1-benzoxazin-2-one
CID 71216831
1-[(3,5-difluorophenyl)methyl]-8-(4-methylsulfonylphenyl)-5H-4,1-benzoxazepin-2-one
CID 71447969
2-[6-(3-chloro-4-fluorophenyl)-2-oxo-3,4-dihydroquinolin-1-yl]acetic acid
CID 46206267
1,7-di(propan-2-yl)-3,4-dihydroquinolin-2-one;ethane
CID 177158483
3-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-ylpyrazole-4-carbaldehyde
CID 66232962

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one (CID 71447828) is 8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one is CC(C)N1C(=O)COCc2ccc(-c3ccc(F)c(Cl)c3)cc21.
What is the InChIKey of 8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one?
The InChIKey is VSQQJTALIOWOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO2/c1-11(2)21-17-8-13(12-5-6-16(20)15(19)7-12)3-4-14(17)9-23-10-18(21)22/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one?
8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one has a molecular weight of 333.79 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-fluorophenyl)-1-propan-2-yl-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 71447828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).