7-chloro-6-[[[1-[2-(6,8-difluoroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride

C24H25Cl2F2N5O2 — CID 44536601

About 7-chloro-6-[[[1-[2-(6,8-difluoroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride

7-chloro-6-[[[1-[2-(6,8-difluoroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride (PubChem CID 44536601) has the molecular formula C24H25Cl2F2N5O2 and a molecular weight of 524.40 g/mol. Its IUPAC name is 7-chloro-6-[[[1-[2-(6,8-difluoroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride.

Molecular Properties

• Compound Name: 7-chloro-6-[[[1-[2-(6,8-difluoroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
• PubChem CID: 44536601
• Molecular Formula: C24H25Cl2F2N5O2
• Molecular Weight: 524.40 g/mol
• Exact Mass: 523.14
• IUPAC Name: 7-chloro-6-[[[1-[2-(6,8-difluoroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
• SMILES: Cl.O=C1COc2cc(Cl)c(CNC3CCN(CCc4ccnc5c(F)cc(F)cc45)CC3)nc2N1
• InChI: InChI=1S/C24H24ClF2N5O2.ClH/c25-18-11-21-24(31-22(33)13-34-21)30-20(18)12-29-16-3-7-32(8-4-16)6-2-14-1-5-28-23-17(14)9-15(26)10-19(23)27;/h1,5,9-11,16,29H,2-4,6-8,12-13H2,(H,30,31,33);1H
• InChIKey: GIBGUQQFBRTZLF-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.40
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[[[1-[2-(6,8-difluoroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?

The IUPAC name of 7-chloro-6-[[[1-[2-(6,8-difluoroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride (CID 44536601) is 7-chloro-6-[[[1-[2-(6,8-difluoroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride.

What is the SMILES notation for 7-chloro-6-[[[1-[2-(6,8-difluoroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?

The canonical SMILES for 7-chloro-6-[[[1-[2-(6,8-difluoroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride is Cl.O=C1COc2cc(Cl)c(CNC3CCN(CCc4ccnc5c(F)cc(F)cc45)CC3)nc2N1.

What is the InChIKey of 7-chloro-6-[[[1-[2-(6,8-difluoroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?

The InChIKey is GIBGUQQFBRTZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N5O2.ClH/c25-18-11-21-24(31-22(33)13-34-21)30-20(18)12-29-16-3-7-32(8-4-16)6-2-14-1-5-28-23-17(14)9-15(26)10-19(23)27;/h1,5,9-11,16,29H,2-4,6-8,12-13H2,(H,30,31,33);1H.

What are the key properties of 7-chloro-6-[[[1-[2-(6,8-difluoroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?

7-chloro-6-[[[1-[2-(6,8-difluoroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride has a molecular weight of 524.40 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-[[[1-[2-(6,8-difluoroquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride is sourced from PubChem (CID 44536601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).