1-[(2-chlorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

C17H10ClFN2O2 — CID 57396259

IUPAC1-[(2-chlorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(OCc2ccccc2Cl)c2cc(F)ccc12
InChIInChI=1S/C17H10ClFN2O2/c18-15-4-2-1-3-10(15)9-23-17-13-7-11(19)5-6-12(13)14(8-20)16(22)21-17/h1-7H,9H2,(H,21,22)
InChIKeyVCXNKDDYPCFDPR-UHFFFAOYSA-N
MW328.73 g/mol
LogP3.77
Rot. Bonds3

About 1-[(2-chlorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile

1-[(2-chlorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 57396259) has the molecular formula C17H10ClFN2O2 and a molecular weight of 328.73 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID57396259
Molecular FormulaC17H10ClFN2O2
Molecular Weight328.73 g/mol
Exact Mass328.04
IUPAC Name1-[(2-chlorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESN#Cc1c(=O)[nH]c(OCc2ccccc2Cl)c2cc(F)ccc12
InChIInChI=1S/C17H10ClFN2O2/c18-15-4-2-1-3-10(15)9-23-17-13-7-11(19)5-6-12(13)14(8-20)16(22)21-17/h1-7H,9H2,(H,21,22)
InChIKeyVCXNKDDYPCFDPR-UHFFFAOYSA-N
XLogP3.77
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-ethynylphenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 89229280
1-[(2,4-difluorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 90138543
2-amino-4-[2-[(2-chlorophenyl)methoxy]-4-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393757
4-[2-[(2-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587730
2-chloro-6-[(2-chloro-5-fluorophenyl)methoxy]benzonitrile
CID 102616082
7-fluoro-1-[(2-methoxy-3-pyridinyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
CID 71053557
4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589331
1-[(2-ethynyl-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 89229255
1-[(2-cyano-5-fluorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 90137702
2-amino-4-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394376
6-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 21213895
7-fluoro-3-oxo-1-[(2,4,6-trifluorophenyl)methylsulfanyl]-2H-isoquinoline-4-carbonitrile
CID 90137705

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 1-[(2-chlorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile (CID 57396259) is 1-[(2-chlorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 1-[(2-chlorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 1-[(2-chlorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is N#Cc1c(=O)[nH]c(OCc2ccccc2Cl)c2cc(F)ccc12.
What is the InChIKey of 1-[(2-chlorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is VCXNKDDYPCFDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2O2/c18-15-4-2-1-3-10(15)9-23-17-13-7-11(19)5-6-12(13)14(8-20)16(22)21-17/h1-7H,9H2,(H,21,22).
What are the key properties of 1-[(2-chlorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile?
1-[(2-chlorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 328.73 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methoxy]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 57396259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).