4-(2-chloro-6-fluorophenyl)-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

C29H25ClFN5OS — CID 167037749

About 4-(2-chloro-6-fluorophenyl)-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-(2-chloro-6-fluorophenyl)-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 167037749) has the molecular formula C29H25ClFN5OS and a molecular weight of 546.07 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-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 Name: 4-(2-chloro-6-fluorophenyl)-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: 167037749
• Molecular Formula: C29H25ClFN5OS
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.15
• IUPAC Name: 4-(2-chloro-6-fluorophenyl)-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
• SMILES: C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(F)cccc5Cl)c3C#N)CCC(c3scnc3C)=C4)C2)C1
• InChI: InChI=1S/C29H25ClFN5OS/c1-3-24(37)36-14-29(15-36)9-10-35(13-29)28-20(12-32)25(26-21(30)5-4-6-22(26)31)19-8-7-18(11-23(19)34-28)27-17(2)33-16-38-27/h3-6,11,16H,1,7-10,13-15H2,2H3
• InChIKey: IPGLDWCOLMTREH-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 73.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-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-(2-chloro-6-fluorophenyl)-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 167037749) is 4-(2-chloro-6-fluorophenyl)-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-(2-chloro-6-fluorophenyl)-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-(2-chloro-6-fluorophenyl)-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(-c5c(F)cccc5Cl)c3C#N)CCC(c3scnc3C)=C4)C2)C1.

What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-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 IPGLDWCOLMTREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN5OS/c1-3-24(37)36-14-29(15-36)9-10-35(13-29)28-20(12-32)25(26-21(30)5-4-6-22(26)31)19-8-7-18(11-23(19)34-28)27-17(2)33-16-38-27/h3-6,11,16H,1,7-10,13-15H2,2H3.

What are the key properties of 4-(2-chloro-6-fluorophenyl)-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-(2-chloro-6-fluorophenyl)-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 546.07 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-6-fluorophenyl)-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 167037749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).