3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile

C28H24FN5O6S2 — CID 56847410

IUPAC3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c2cc1OCc1sccc1S(=O)(=O)N1CCOCC1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C28H24FN5O6S2/c1-32-22-15-31-20-13-23(38-2)24(40-16-25-26(5-10-41-25)42(36,37)33-6-8-39-9-7-33)12-18(20)27(22)34(28(32)35)21-4-3-17(14-30)11-19(21)29/h3-5,10-13,15H,6-9,16H2,1-2H3
InChIKeyLGLVSBXFBPRXML-UHFFFAOYSA-N
MW609.66 g/mol
LogP3.56
Rot. Bonds7

About 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile

3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile (PubChem CID 56847410) has the molecular formula C28H24FN5O6S2 and a molecular weight of 609.66 g/mol. Its IUPAC name is 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile
PubChem CID56847410
Molecular FormulaC28H24FN5O6S2
Molecular Weight609.66 g/mol
Exact Mass609.12
IUPAC Name3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile
SMILESCOc1cc2ncc3c(c2cc1OCc1sccc1S(=O)(=O)N1CCOCC1)n(-c1ccc(C#N)cc1F)c(=O)n3C
InChIInChI=1S/C28H24FN5O6S2/c1-32-22-15-31-20-13-23(38-2)24(40-16-25-26(5-10-41-25)42(36,37)33-6-8-39-9-7-33)12-18(20)27(22)34(28(32)35)21-4-3-17(14-30)11-19(21)29/h3-5,10-13,15H,6-9,16H2,1-2H3
InChIKeyLGLVSBXFBPRXML-UHFFFAOYSA-N
XLogP3.56
TPSA128.68 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.66
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile (CID 56847410) is 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile is COc1cc2ncc3c(c2cc1OCc1sccc1S(=O)(=O)N1CCOCC1)n(-c1ccc(C#N)cc1F)c(=O)n3C.
What is the InChIKey of 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile?
The InChIKey is LGLVSBXFBPRXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O6S2/c1-32-22-15-31-20-13-23(38-2)24(40-16-25-26(5-10-41-25)42(36,37)33-6-8-39-9-7-33)12-18(20)27(22)34(28(32)35)21-4-3-17(14-30)11-19(21)29/h3-5,10-13,15H,6-9,16H2,1-2H3.
What are the key properties of 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile?
3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile has a molecular weight of 609.66 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[7-methoxy-3-methyl-8-[(3-morpholin-4-ylsulfonylthiophen-2-yl)methoxy]-2-oxoimidazo[4,5-c]quinolin-1-yl]benzonitrile is sourced from PubChem (CID 56847410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).