7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one

C27H17Cl3FNO2 — CID 68864080

IUPAC7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one
SMILESO=C1COC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2cc(-c3ccc(F)c(Cl)c3)ccc2N1
InChIInChI=1S/C27H17Cl3FNO2/c28-20-7-3-18(4-8-20)27(19-5-9-21(29)10-6-19)22-13-16(17-1-11-24(31)23(30)14-17)2-12-25(22)32-26(33)15-34-27/h1-14H,15H2,(H,32,33)
InChIKeyGSWUCPFBSCLUIW-UHFFFAOYSA-N
MW512.80 g/mol
LogP7.71
Rot. Bonds3

About 7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one

7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one (PubChem CID 68864080) has the molecular formula C27H17Cl3FNO2 and a molecular weight of 512.80 g/mol. Its IUPAC name is 7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one
PubChem CID68864080
Molecular FormulaC27H17Cl3FNO2
Molecular Weight512.80 g/mol
Exact Mass511.03
IUPAC Name7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one
SMILESO=C1COC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2cc(-c3ccc(F)c(Cl)c3)ccc2N1
InChIInChI=1S/C27H17Cl3FNO2/c28-20-7-3-18(4-8-20)27(19-5-9-21(29)10-6-19)22-13-16(17-1-11-24(31)23(30)14-17)2-12-25(22)32-26(33)15-34-27/h1-14H,15H2,(H,32,33)
InChIKeyGSWUCPFBSCLUIW-UHFFFAOYSA-N
XLogP7.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.80
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one with MolForge

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Related Compounds

3-[5,5-bis(furan-3-yl)-2-oxo-1H-4,1-benzoxazepin-7-yl]-5-fluorobenzonitrile
CID 68865225
5-(3-chloro-4-fluorophenyl)-1H-indole-2,3-dione
CID 136589815
7-(3-chlorophenyl)-5-methyl-5-thiophen-2-yl-1H-4,1-benzoxazepin-2-one
CID 11303189
6-(3-chloro-4-fluorophenyl)-2-N,4-N,4-N'-trimethyl-1,2-dihydro-3,1-benzoxazine-2,4,4-triamine
CID 174377605
1-bromo-6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,1-benzoxazin-2-one
CID 54538115
7-chloro-5-(2-phenylethynyl)-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 5327771
6-(3-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116817450
7-chloro-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 5327774
5-(3-chloro-4-fluorophenyl)-3-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1H-indol-2-one
CID 25255587
(5Z)-5-[[4-(3-chloro-4-fluorophenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 25068029
3-(3-chloro-4-fluorophenyl)-3-methylpyrrolidine-2,5-dione
CID 43155382
6-[6-(4-chlorophenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 86093145

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one (CID 68864080) is 7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one is O=C1COC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)c2cc(-c3ccc(F)c(Cl)c3)ccc2N1.
What is the InChIKey of 7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one?
The InChIKey is GSWUCPFBSCLUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl3FNO2/c28-20-7-3-18(4-8-20)27(19-5-9-21(29)10-6-19)22-13-16(17-1-11-24(31)23(30)14-17)2-12-25(22)32-26(33)15-34-27/h1-14H,15H2,(H,32,33).
What are the key properties of 7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one?
7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one has a molecular weight of 512.80 g/mol, XLogP of 7.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-fluorophenyl)-5,5-bis(4-chlorophenyl)-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 68864080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).