4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile

C28H25FN6OS — CID 167037205

IUPAC4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5ncccc5F)c3C#N)CCC(c3scnc3C)=C4)C2)C1
InChIInChI=1S/C28H25FN6OS/c1-3-23(36)35-14-28(15-35)8-10-34(13-28)27-20(12-30)24(25-21(29)5-4-9-31-25)19-7-6-18(11-22(19)33-27)26-17(2)32-16-37-26/h3-5,9,11,16H,1,6-8,10,13-15H2,2H3
InChIKeyDGBLSNRXDHOYRV-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.63
Rot. Bonds4

About 4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile

4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile (PubChem CID 167037205) has the molecular formula C28H25FN6OS and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile
PubChem CID167037205
Molecular FormulaC28H25FN6OS
Molecular Weight512.61 g/mol
Exact Mass512.18
IUPAC Name4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(-c5ncccc5F)c3C#N)CCC(c3scnc3C)=C4)C2)C1
InChIInChI=1S/C28H25FN6OS/c1-3-23(36)35-14-28(15-35)8-10-34(13-28)27-20(12-30)24(25-21(29)5-4-9-31-25)19-7-6-18(11-22(19)33-27)26-17(2)32-16-37-26/h3-5,9,11,16H,1,6-8,10,13-15H2,2H3
InChIKeyDGBLSNRXDHOYRV-UHFFFAOYSA-N
XLogP4.63
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile?
The IUPAC name of 4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile (CID 167037205) is 4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile is C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5ncccc5F)c3C#N)CCC(c3scnc3C)=C4)C2)C1.
What is the InChIKey of 4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile?
The InChIKey is DGBLSNRXDHOYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6OS/c1-3-23(36)35-14-28(15-35)8-10-34(13-28)27-20(12-30)24(25-21(29)5-4-9-31-25)19-7-6-18(11-22(19)33-27)26-17(2)32-16-37-26/h3-5,9,11,16H,1,6-8,10,13-15H2,2H3.
What are the key properties of 4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile?
4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile has a molecular weight of 512.61 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-pyridinyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)-5,6-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 167037205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).