7-chloro-N-(3-fluorophenyl)-9-methoxy-1-benzoxepine-4-carboxamide

C18H13ClFNO3 — CID 20896623

IUPAC7-chloro-N-(3-fluorophenyl)-9-methoxy-1-benzoxepine-4-carboxamide
SMILESCOc1cc(Cl)cc2c1OC=CC(C(=O)Nc1cccc(F)c1)=C2
InChIInChI=1S/C18H13ClFNO3/c1-23-16-9-13(19)8-12-7-11(5-6-24-17(12)16)18(22)21-15-4-2-3-14(20)10-15/h2-10H,1H3,(H,21,22)
InChIKeyZVKIEUJWDGEXSH-UHFFFAOYSA-N
MW345.76 g/mol
LogP4.42
Rot. Bonds3

About 7-chloro-N-(3-fluorophenyl)-9-methoxy-1-benzoxepine-4-carboxamide

7-chloro-N-(3-fluorophenyl)-9-methoxy-1-benzoxepine-4-carboxamide (PubChem CID 20896623) has the molecular formula C18H13ClFNO3 and a molecular weight of 345.76 g/mol. Its IUPAC name is 7-chloro-N-(3-fluorophenyl)-9-methoxy-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(3-fluorophenyl)-9-methoxy-1-benzoxepine-4-carboxamide
PubChem CID20896623
Molecular FormulaC18H13ClFNO3
Molecular Weight345.76 g/mol
Exact Mass345.06
IUPAC Name7-chloro-N-(3-fluorophenyl)-9-methoxy-1-benzoxepine-4-carboxamide
SMILESCOc1cc(Cl)cc2c1OC=CC(C(=O)Nc1cccc(F)c1)=C2
InChIInChI=1S/C18H13ClFNO3/c1-23-16-9-13(19)8-12-7-11(5-6-24-17(12)16)18(22)21-15-4-2-3-14(20)10-15/h2-10H,1H3,(H,21,22)
InChIKeyZVKIEUJWDGEXSH-UHFFFAOYSA-N
XLogP4.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(3-fluorophenyl)-9-methoxy-1-benzoxepine-4-carboxamide?
The IUPAC name of 7-chloro-N-(3-fluorophenyl)-9-methoxy-1-benzoxepine-4-carboxamide (CID 20896623) is 7-chloro-N-(3-fluorophenyl)-9-methoxy-1-benzoxepine-4-carboxamide.
What is the SMILES notation for 7-chloro-N-(3-fluorophenyl)-9-methoxy-1-benzoxepine-4-carboxamide?
The canonical SMILES for 7-chloro-N-(3-fluorophenyl)-9-methoxy-1-benzoxepine-4-carboxamide is COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1cccc(F)c1)=C2.
What is the InChIKey of 7-chloro-N-(3-fluorophenyl)-9-methoxy-1-benzoxepine-4-carboxamide?
The InChIKey is ZVKIEUJWDGEXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO3/c1-23-16-9-13(19)8-12-7-11(5-6-24-17(12)16)18(22)21-15-4-2-3-14(20)10-15/h2-10H,1H3,(H,21,22).
What are the key properties of 7-chloro-N-(3-fluorophenyl)-9-methoxy-1-benzoxepine-4-carboxamide?
7-chloro-N-(3-fluorophenyl)-9-methoxy-1-benzoxepine-4-carboxamide has a molecular weight of 345.76 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(3-fluorophenyl)-9-methoxy-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 20896623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).