7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one

C21H20ClFN2O2 — CID 177346424

IUPAC7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one
SMILESCc1c(Cl)cccc1C1(Nc2cc(F)c3ccn(C)c(=O)c3c2)CCOC1
InChIInChI=1S/C21H20ClFN2O2/c1-13-17(4-3-5-18(13)22)21(7-9-27-12-21)24-14-10-16-15(19(23)11-14)6-8-25(2)20(16)26/h3-6,8,10-11,24H,7,9,12H2,1-2H3
InChIKeySXMVFGIMTYQGJQ-UHFFFAOYSA-N
MW386.85 g/mol
LogP4.37
Rot. Bonds3

About 7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one

7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one (PubChem CID 177346424) has the molecular formula C21H20ClFN2O2 and a molecular weight of 386.85 g/mol. Its IUPAC name is 7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one
PubChem CID177346424
Molecular FormulaC21H20ClFN2O2
Molecular Weight386.85 g/mol
Exact Mass386.12
IUPAC Name7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one
SMILESCc1c(Cl)cccc1C1(Nc2cc(F)c3ccn(C)c(=O)c3c2)CCOC1
InChIInChI=1S/C21H20ClFN2O2/c1-13-17(4-3-5-18(13)22)21(7-9-27-12-21)24-14-10-16-15(19(23)11-14)6-8-25(2)20(16)26/h3-6,8,10-11,24H,7,9,12H2,1-2H3
InChIKeySXMVFGIMTYQGJQ-UHFFFAOYSA-N
XLogP4.37
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one (CID 177346424) is 7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one is Cc1c(Cl)cccc1C1(Nc2cc(F)c3ccn(C)c(=O)c3c2)CCOC1.
What is the InChIKey of 7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one?
The InChIKey is SXMVFGIMTYQGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O2/c1-13-17(4-3-5-18(13)22)21(7-9-27-12-21)24-14-10-16-15(19(23)11-14)6-8-25(2)20(16)26/h3-6,8,10-11,24H,7,9,12H2,1-2H3.
What are the key properties of 7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one?
7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one has a molecular weight of 386.85 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(3-chloro-2-methylphenyl)oxolan-3-yl]amino]-5-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 177346424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).