N-[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide;hydrochloride

C25H26Cl2FN5O5 — CID 44529352

IUPACN-[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide;hydrochloride
SMILESCOc1cc(F)c2ncc(Cl)c(C(O)CN3CCC(NC(=O)c4ccc5c(n4)NC(=O)CO5)CC3)c2c1.Cl
InChIInChI=1S/C25H25ClFN5O5.ClH/c1-36-14-8-15-22(16(26)10-28-23(15)17(27)9-14)19(33)11-32-6-4-13(5-7-32)29-25(35)18-2-3-20-24(30-18)31-21(34)12-37-20;/h2-3,8-10,13,19,33H,4-7,11-12H2,1H3,(H,29,35)(H,30,31,34);1H
InChIKeyWCZWLCHHGOQHKA-UHFFFAOYSA-N
MW566.42 g/mol
LogP3.11
Rot. Bonds6

About N-[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide;hydrochloride

N-[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide;hydrochloride (PubChem CID 44529352) has the molecular formula C25H26Cl2FN5O5 and a molecular weight of 566.42 g/mol. Its IUPAC name is N-[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide;hydrochloride
PubChem CID44529352
Molecular FormulaC25H26Cl2FN5O5
Molecular Weight566.42 g/mol
Exact Mass565.13
IUPAC NameN-[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide;hydrochloride
SMILESCOc1cc(F)c2ncc(Cl)c(C(O)CN3CCC(NC(=O)c4ccc5c(n4)NC(=O)CO5)CC3)c2c1.Cl
InChIInChI=1S/C25H25ClFN5O5.ClH/c1-36-14-8-15-22(16(26)10-28-23(15)17(27)9-14)19(33)11-32-6-4-13(5-7-32)29-25(35)18-2-3-20-24(30-18)31-21(34)12-37-20;/h2-3,8-10,13,19,33H,4-7,11-12H2,1H3,(H,29,35)(H,30,31,34);1H
InChIKeyWCZWLCHHGOQHKA-UHFFFAOYSA-N
XLogP3.11
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.42
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide;hydrochloride?
The IUPAC name of N-[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide;hydrochloride (CID 44529352) is N-[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide;hydrochloride?
The canonical SMILES for N-[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide;hydrochloride is COc1cc(F)c2ncc(Cl)c(C(O)CN3CCC(NC(=O)c4ccc5c(n4)NC(=O)CO5)CC3)c2c1.Cl.
What is the InChIKey of N-[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide;hydrochloride?
The InChIKey is WCZWLCHHGOQHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O5.ClH/c1-36-14-8-15-22(16(26)10-28-23(15)17(27)9-14)19(33)11-32-6-4-13(5-7-32)29-25(35)18-2-3-20-24(30-18)31-21(34)12-37-20;/h2-3,8-10,13,19,33H,4-7,11-12H2,1H3,(H,29,35)(H,30,31,34);1H.
What are the key properties of N-[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide;hydrochloride?
N-[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide;hydrochloride has a molecular weight of 566.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-chloro-8-fluoro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-6-carboxamide;hydrochloride is sourced from PubChem (CID 44529352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).