[2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

C19H26FN3O6S — CID 87573780

IUPAC[2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCOc1ccc2ncc(F)c(CC(CNC(=O)OC(C)(C)C)COS(C)(=O)=O)c2n1
InChIInChI=1S/C19H26FN3O6S/c1-19(2,3)29-18(24)22-9-12(11-28-30(5,25)26)8-13-14(20)10-21-15-6-7-16(27-4)23-17(13)15/h6-7,10,12H,8-9,11H2,1-5H3,(H,22,24)
InChIKeyIHIPAXOGMIQDGK-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.44
Rot. Bonds8

About [2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

[2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (PubChem CID 87573780) has the molecular formula C19H26FN3O6S and a molecular weight of 443.50 g/mol. Its IUPAC name is [2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.

Molecular Properties

Compound Name[2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
PubChem CID87573780
Molecular FormulaC19H26FN3O6S
Molecular Weight443.50 g/mol
Exact Mass443.15
IUPAC Name[2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCOc1ccc2ncc(F)c(CC(CNC(=O)OC(C)(C)C)COS(C)(=O)=O)c2n1
InChIInChI=1S/C19H26FN3O6S/c1-19(2,3)29-18(24)22-9-12(11-28-30(5,25)26)8-13-14(20)10-21-15-6-7-16(27-4)23-17(13)15/h6-7,10,12H,8-9,11H2,1-5H3,(H,22,24)
InChIKeyIHIPAXOGMIQDGK-UHFFFAOYSA-N
XLogP2.44
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-2-(6-fluoro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]carbamate
CID 67131153
tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane
CID 143178033
tert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate
CID 143159583
ethyl 3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)prop-2-enoate
CID 66736918
7-fluoro-2-methoxy-8-(2-phenylethyl)-1,5-naphthyridine
CID 141180436
[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 140880816
tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate
CID 67443195
benzyl N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate
CID 131728028
[1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl] acetate
CID 177226897
tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate
CID 69193963
2-(7-fluoro-2-methoxyquinolin-8-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 158814860
ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxobutanoate
CID 90362983

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The IUPAC name of [2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (CID 87573780) is [2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.
What is the SMILES notation for [2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The canonical SMILES for [2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is COc1ccc2ncc(F)c(CC(CNC(=O)OC(C)(C)C)COS(C)(=O)=O)c2n1.
What is the InChIKey of [2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The InChIKey is IHIPAXOGMIQDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O6S/c1-19(2,3)29-18(24)22-9-12(11-28-30(5,25)26)8-13-14(20)10-21-15-6-7-16(27-4)23-17(13)15/h6-7,10,12H,8-9,11H2,1-5H3,(H,22,24).
What are the key properties of [2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
[2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate has a molecular weight of 443.50 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is sourced from PubChem (CID 87573780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).