8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane

C35H41ClFN5O3 — CID 69476927

About 8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane

8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane (PubChem CID 69476927) has the molecular formula C35H41ClFN5O3 and a molecular weight of 634.20 g/mol. Its IUPAC name is 8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane.

Molecular Properties

• Compound Name: 8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane
• PubChem CID: 69476927
• Molecular Formula: C35H41ClFN5O3
• Molecular Weight: 634.20 g/mol
• Exact Mass: 633.29
• IUPAC Name: 8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane
• SMILES: C1CCCCC1.CC(C)NCc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccccn5)CC4)c(Cl)c32)cc1
• InChI: InChI=1S/C29H29ClFN5O3.C6H12/c1-18(2)33-16-19-6-8-20(9-7-19)36-17-22(29(38)39)28(37)21-15-23(31)27(25(30)26(21)36)35-13-11-34(12-14-35)24-5-3-4-10-32-24;1-2-4-6-5-3-1/h3-10,15,17-18,33H,11-14,16H2,1-2H3,(H,38,39);1-6H2
• InChIKey: XTKPLRWRSSQEGC-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.20
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane?

The IUPAC name of 8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane (CID 69476927) is 8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane.

What is the SMILES notation for 8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane?

The canonical SMILES for 8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane is C1CCCCC1.CC(C)NCc1ccc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCN(c5ccccn5)CC4)c(Cl)c32)cc1.

What is the InChIKey of 8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane?

The InChIKey is XTKPLRWRSSQEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O3.C6H12/c1-18(2)33-16-19-6-8-20(9-7-19)36-17-22(29(38)39)28(37)21-15-23(31)27(25(30)26(21)36)35-13-11-34(12-14-35)24-5-3-4-10-32-24;1-2-4-6-5-3-1/h3-10,15,17-18,33H,11-14,16H2,1-2H3,(H,38,39);1-6H2.

What are the key properties of 8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane?

8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane has a molecular weight of 634.20 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-fluoro-4-oxo-1-[4-[(propan-2-ylamino)methyl]phenyl]-7-(4-pyridin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid;cyclohexane is sourced from PubChem (CID 69476927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).