7-chloro-1-cyclopropyl-6-fluoro-N-[4-[[[(2S)-3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-4-oxoquinoline-3-carboxamide

C30H34ClF2N3O4 — CID 165023564

About 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[[[(2S)-3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-4-oxoquinoline-3-carboxamide

7-chloro-1-cyclopropyl-6-fluoro-N-[4-[[[(2S)-3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-4-oxoquinoline-3-carboxamide (PubChem CID 165023564) has the molecular formula C30H34ClF2N3O4 and a molecular weight of 574.07 g/mol. Its IUPAC name is 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[[[(2S)-3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[[[(2S)-3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-4-oxoquinoline-3-carboxamide
• PubChem CID: 165023564
• Molecular Formula: C30H34ClF2N3O4
• Molecular Weight: 574.07 g/mol
• Exact Mass: 573.22
• IUPAC Name: 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[[[(2S)-3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-4-oxoquinoline-3-carboxamide
• SMILES: Cc1ccc(OC[C@@H](O)CNCC2CCC(NC(=O)c3cn(C4CC4)c4cc(Cl)c(F)cc4c3=O)CC2)cc1F
• InChI: InChI=1S/C30H34ClF2N3O4/c1-17-2-9-22(10-26(17)32)40-16-21(37)14-34-13-18-3-5-19(6-4-18)35-30(39)24-15-36(20-7-8-20)28-12-25(31)27(33)11-23(28)29(24)38/h2,9-12,15,18-21,34,37H,3-8,13-14,16H2,1H3,(H,35,39)/t18?,19?,21-/m0/s1
• InChIKey: AMFFSLDKYYHASN-GRERDSQWSA-N
• XLogP: 4.89
• TPSA: 92.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.07
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[[[(2S)-3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-4-oxoquinoline-3-carboxamide?

The IUPAC name of 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[[[(2S)-3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-4-oxoquinoline-3-carboxamide (CID 165023564) is 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[[[(2S)-3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[[[(2S)-3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-4-oxoquinoline-3-carboxamide?

The canonical SMILES for 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[[[(2S)-3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-4-oxoquinoline-3-carboxamide is Cc1ccc(OC[C@@H](O)CNCC2CCC(NC(=O)c3cn(C4CC4)c4cc(Cl)c(F)cc4c3=O)CC2)cc1F.

What is the InChIKey of 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[[[(2S)-3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-4-oxoquinoline-3-carboxamide?

The InChIKey is AMFFSLDKYYHASN-GRERDSQWSA-N. The full InChI is InChI=1S/C30H34ClF2N3O4/c1-17-2-9-22(10-26(17)32)40-16-21(37)14-34-13-18-3-5-19(6-4-18)35-30(39)24-15-36(20-7-8-20)28-12-25(31)27(33)11-23(28)29(24)38/h2,9-12,15,18-21,34,37H,3-8,13-14,16H2,1H3,(H,35,39)/t18?,19?,21-/m0/s1.

What are the key properties of 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[[[(2S)-3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-4-oxoquinoline-3-carboxamide?

7-chloro-1-cyclopropyl-6-fluoro-N-[4-[[[(2S)-3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 574.07 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-cyclopropyl-6-fluoro-N-[4-[[[(2S)-3-(3-fluoro-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]cyclohexyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 165023564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).