6-[[[1-[(2S)-2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride

C25H28Cl2FN5O4 — CID 44528893

IUPAC6-[[[1-[(2S)-2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
SMILESCOc1cc(F)c2ncc(Cl)c([C@H](O)CN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1.Cl
InChIInChI=1S/C25H27ClFN5O4.ClH/c1-35-16-8-17-23(18(26)11-29-24(17)19(27)9-16)20(33)12-32-6-4-14(5-7-32)28-10-15-2-3-21-25(30-15)31-22(34)13-36-21;/h2-3,8-9,11,14,20,28,33H,4-7,10,12-13H2,1H3,(H,30,31,34);1H/t20-;/m1./s1
InChIKeyZRFPXKYMYZJQIG-VEIFNGETSA-N
MW552.43 g/mol
LogP3.47
Rot. Bonds7

About 6-[[[1-[(2S)-2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride

6-[[[1-[(2S)-2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride (PubChem CID 44528893) has the molecular formula C25H28Cl2FN5O4 and a molecular weight of 552.43 g/mol. Its IUPAC name is 6-[[[1-[(2S)-2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride.

Molecular Properties

Compound Name6-[[[1-[(2S)-2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
PubChem CID44528893
Molecular FormulaC25H28Cl2FN5O4
Molecular Weight552.43 g/mol
Exact Mass551.15
IUPAC Name6-[[[1-[(2S)-2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
SMILESCOc1cc(F)c2ncc(Cl)c([C@H](O)CN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1.Cl
InChIInChI=1S/C25H27ClFN5O4.ClH/c1-35-16-8-17-23(18(26)11-29-24(17)19(27)9-16)20(33)12-32-6-4-14(5-7-32)28-10-15-2-3-21-25(30-15)31-22(34)13-36-21;/h2-3,8-9,11,14,20,28,33H,4-7,10,12-13H2,1H3,(H,30,31,34);1H/t20-;/m1./s1
InChIKeyZRFPXKYMYZJQIG-VEIFNGETSA-N
XLogP3.47
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.43
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[[[1-[(2S)-2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[(2S)-2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The IUPAC name of 6-[[[1-[(2S)-2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride (CID 44528893) is 6-[[[1-[(2S)-2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride.
What is the SMILES notation for 6-[[[1-[(2S)-2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The canonical SMILES for 6-[[[1-[(2S)-2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride is COc1cc(F)c2ncc(Cl)c([C@H](O)CN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1.Cl.
What is the InChIKey of 6-[[[1-[(2S)-2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The InChIKey is ZRFPXKYMYZJQIG-VEIFNGETSA-N. The full InChI is InChI=1S/C25H27ClFN5O4.ClH/c1-35-16-8-17-23(18(26)11-29-24(17)19(27)9-16)20(33)12-32-6-4-14(5-7-32)28-10-15-2-3-21-25(30-15)31-22(34)13-36-21;/h2-3,8-9,11,14,20,28,33H,4-7,10,12-13H2,1H3,(H,30,31,34);1H/t20-;/m1./s1.
What are the key properties of 6-[[[1-[(2S)-2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
6-[[[1-[(2S)-2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride has a molecular weight of 552.43 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[1-[(2S)-2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride is sourced from PubChem (CID 44528893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).