7-chloro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride

C24H27Cl2FN6O4 — CID 45481233

IUPAC7-chloro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4nc5c(cc4Cl)OCC(=O)N5)C3)c2n1.Cl
InChIInChI=1S/C24H26ClFN6O4.ClH/c1-35-22-3-2-17-23(31-22)14(16(26)8-28-17)4-5-32-10-13(19(33)11-32)7-27-9-18-15(25)6-20-24(29-18)30-21(34)12-36-20;/h2-3,6,8,13,19,27,33H,4-5,7,9-12H2,1H3,(H,29,30,34);1H
InChIKeyVYDKUEMGXLVVNX-UHFFFAOYSA-N
MW553.42 g/mol
LogP2.20
Rot. Bonds8

About 7-chloro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride

7-chloro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride (PubChem CID 45481233) has the molecular formula C24H27Cl2FN6O4 and a molecular weight of 553.42 g/mol. Its IUPAC name is 7-chloro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride.

Molecular Properties

Compound Name7-chloro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
PubChem CID45481233
Molecular FormulaC24H27Cl2FN6O4
Molecular Weight553.42 g/mol
Exact Mass552.15
IUPAC Name7-chloro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4nc5c(cc4Cl)OCC(=O)N5)C3)c2n1.Cl
InChIInChI=1S/C24H26ClFN6O4.ClH/c1-35-22-3-2-17-23(31-22)14(16(26)8-28-17)4-5-32-10-13(19(33)11-32)7-27-9-18-15(25)6-20-24(29-18)30-21(34)12-36-20;/h2-3,6,8,13,19,27,33H,4-5,7,9-12H2,1H3,(H,29,30,34);1H
InChIKeyVYDKUEMGXLVVNX-UHFFFAOYSA-N
XLogP2.20
TPSA121.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.42
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-chloro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]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 7-chloro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The IUPAC name of 7-chloro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride (CID 45481233) is 7-chloro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride.
What is the SMILES notation for 7-chloro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The canonical SMILES for 7-chloro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride is COc1ccc2ncc(F)c(CCN3CC(O)C(CNCc4nc5c(cc4Cl)OCC(=O)N5)C3)c2n1.Cl.
What is the InChIKey of 7-chloro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The InChIKey is VYDKUEMGXLVVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN6O4.ClH/c1-35-22-3-2-17-23(31-22)14(16(26)8-28-17)4-5-32-10-13(19(33)11-32)7-27-9-18-15(25)6-20-24(29-18)30-21(34)12-36-20;/h2-3,6,8,13,19,27,33H,4-5,7,9-12H2,1H3,(H,29,30,34);1H.
What are the key properties of 7-chloro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
7-chloro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride has a molecular weight of 553.42 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride is sourced from PubChem (CID 45481233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).