4-[3-fluoro-5-(1-phenylimidazo[1,2-a]quinolin-7-yl)sulfanylphenyl]oxane-4-carbonitrile

C29H22FN3OS — CID 24876541

IUPAC4-[3-fluoro-5-(1-phenylimidazo[1,2-a]quinolin-7-yl)sulfanylphenyl]oxane-4-carbonitrile
SMILESN#CC1(c2cc(F)cc(Sc3ccc4c(ccc5ncc(-c6ccccc6)n54)c3)c2)CCOCC1
InChIInChI=1S/C29H22FN3OS/c30-23-15-22(29(19-31)10-12-34-13-11-29)16-25(17-23)35-24-7-8-26-21(14-24)6-9-28-32-18-27(33(26)28)20-4-2-1-3-5-20/h1-9,14-18H,10-13H2
InChIKeyVNTGJPRFWLHQGF-UHFFFAOYSA-N
MW479.58 g/mol
LogP7.02
Rot. Bonds4

About 4-[3-fluoro-5-(1-phenylimidazo[1,2-a]quinolin-7-yl)sulfanylphenyl]oxane-4-carbonitrile

4-[3-fluoro-5-(1-phenylimidazo[1,2-a]quinolin-7-yl)sulfanylphenyl]oxane-4-carbonitrile (PubChem CID 24876541) has the molecular formula C29H22FN3OS and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[3-fluoro-5-(1-phenylimidazo[1,2-a]quinolin-7-yl)sulfanylphenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[3-fluoro-5-(1-phenylimidazo[1,2-a]quinolin-7-yl)sulfanylphenyl]oxane-4-carbonitrile
PubChem CID24876541
Molecular FormulaC29H22FN3OS
Molecular Weight479.58 g/mol
Exact Mass479.15
IUPAC Name4-[3-fluoro-5-(1-phenylimidazo[1,2-a]quinolin-7-yl)sulfanylphenyl]oxane-4-carbonitrile
SMILESN#CC1(c2cc(F)cc(Sc3ccc4c(ccc5ncc(-c6ccccc6)n54)c3)c2)CCOCC1
InChIInChI=1S/C29H22FN3OS/c30-23-15-22(29(19-31)10-12-34-13-11-29)16-25(17-23)35-24-7-8-26-21(14-24)6-9-28-32-18-27(33(26)28)20-4-2-1-3-5-20/h1-9,14-18H,10-13H2
InChIKeyVNTGJPRFWLHQGF-UHFFFAOYSA-N
XLogP7.02
TPSA50.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(1-phenylimidazo[1,2-a]quinolin-7-yl)sulfanylphenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[3-fluoro-5-(1-phenylimidazo[1,2-a]quinolin-7-yl)sulfanylphenyl]oxane-4-carbonitrile (CID 24876541) is 4-[3-fluoro-5-(1-phenylimidazo[1,2-a]quinolin-7-yl)sulfanylphenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[3-fluoro-5-(1-phenylimidazo[1,2-a]quinolin-7-yl)sulfanylphenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[3-fluoro-5-(1-phenylimidazo[1,2-a]quinolin-7-yl)sulfanylphenyl]oxane-4-carbonitrile is N#CC1(c2cc(F)cc(Sc3ccc4c(ccc5ncc(-c6ccccc6)n54)c3)c2)CCOCC1.
What is the InChIKey of 4-[3-fluoro-5-(1-phenylimidazo[1,2-a]quinolin-7-yl)sulfanylphenyl]oxane-4-carbonitrile?
The InChIKey is VNTGJPRFWLHQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3OS/c30-23-15-22(29(19-31)10-12-34-13-11-29)16-25(17-23)35-24-7-8-26-21(14-24)6-9-28-32-18-27(33(26)28)20-4-2-1-3-5-20/h1-9,14-18H,10-13H2.
What are the key properties of 4-[3-fluoro-5-(1-phenylimidazo[1,2-a]quinolin-7-yl)sulfanylphenyl]oxane-4-carbonitrile?
4-[3-fluoro-5-(1-phenylimidazo[1,2-a]quinolin-7-yl)sulfanylphenyl]oxane-4-carbonitrile has a molecular weight of 479.58 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(1-phenylimidazo[1,2-a]quinolin-7-yl)sulfanylphenyl]oxane-4-carbonitrile is sourced from PubChem (CID 24876541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).