7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-iodo-8-methylpyrido[3,2-b][1,4]oxazin-3-one;hydrochloride

C27H29ClF2IN5O4 — CID 173494945

IUPAC7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-iodo-8-methylpyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(c(C)c5F)OCC(=O)N6I)(CC3)CO4)c2n1.Cl
InChIInChI=1S/C27H28F2IN5O4.ClH/c1-15-22(29)19(33-25-24(15)38-13-21(36)35(25)30)12-32-26-7-9-27(10-8-26,39-14-26)6-5-16-17(28)11-31-18-3-4-20(37-2)34-23(16)18;/h3-4,11,32H,5-10,12-14H2,1-2H3;1H
InChIKeyLMCZAOOJLPSAMN-UHFFFAOYSA-N
MW687.91 g/mol
LogP4.92
Rot. Bonds7

About 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-iodo-8-methylpyrido[3,2-b][1,4]oxazin-3-one;hydrochloride

7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-iodo-8-methylpyrido[3,2-b][1,4]oxazin-3-one;hydrochloride (PubChem CID 173494945) has the molecular formula C27H29ClF2IN5O4 and a molecular weight of 687.91 g/mol. Its IUPAC name is 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-iodo-8-methylpyrido[3,2-b][1,4]oxazin-3-one;hydrochloride.

Molecular Properties

Compound Name7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-iodo-8-methylpyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
PubChem CID173494945
Molecular FormulaC27H29ClF2IN5O4
Molecular Weight687.91 g/mol
Exact Mass687.09
IUPAC Name7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-iodo-8-methylpyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
SMILESCOc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(c(C)c5F)OCC(=O)N6I)(CC3)CO4)c2n1.Cl
InChIInChI=1S/C27H28F2IN5O4.ClH/c1-15-22(29)19(33-25-24(15)38-13-21(36)35(25)30)12-32-26-7-9-27(10-8-26,39-14-26)6-5-16-17(28)11-31-18-3-4-20(37-2)34-23(16)18;/h3-4,11,32H,5-10,12-14H2,1-2H3;1H
InChIKeyLMCZAOOJLPSAMN-UHFFFAOYSA-N
XLogP4.92
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.91
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-iodo-8-methylpyrido[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-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-iodo-8-methylpyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The IUPAC name of 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-iodo-8-methylpyrido[3,2-b][1,4]oxazin-3-one;hydrochloride (CID 173494945) is 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-iodo-8-methylpyrido[3,2-b][1,4]oxazin-3-one;hydrochloride.
What is the SMILES notation for 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-iodo-8-methylpyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The canonical SMILES for 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-iodo-8-methylpyrido[3,2-b][1,4]oxazin-3-one;hydrochloride is COc1ccc2ncc(F)c(CCC34CCC(NCc5nc6c(c(C)c5F)OCC(=O)N6I)(CC3)CO4)c2n1.Cl.
What is the InChIKey of 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-iodo-8-methylpyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
The InChIKey is LMCZAOOJLPSAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2IN5O4.ClH/c1-15-22(29)19(33-25-24(15)38-13-21(36)35(25)30)12-32-26-7-9-27(10-8-26,39-14-26)6-5-16-17(28)11-31-18-3-4-20(37-2)34-23(16)18;/h3-4,11,32H,5-10,12-14H2,1-2H3;1H.
What are the key properties of 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-iodo-8-methylpyrido[3,2-b][1,4]oxazin-3-one;hydrochloride?
7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-iodo-8-methylpyrido[3,2-b][1,4]oxazin-3-one;hydrochloride has a molecular weight of 687.91 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4-iodo-8-methylpyrido[3,2-b][1,4]oxazin-3-one;hydrochloride is sourced from PubChem (CID 173494945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).