3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid

C21H19F3N2O4 — CID 138534425

IUPAC3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid
SMILESO=C(O)c1cn2c(c(F)c1=O)-c1nc(C(F)F)c(OCC3CC3)cc1CC21CCC1
InChIInChI=1S/C21H19F3N2O4/c22-14-17-15-11(6-13(16(25-15)19(23)24)30-9-10-2-3-10)7-21(4-1-5-21)26(17)8-12(18(14)27)20(28)29/h6,8,10,19H,1-5,7,9H2,(H,28,29)
InChIKeyRPDNBQVZOQVHFF-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.91
Rot. Bonds5

About 3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid

3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid (PubChem CID 138534425) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is 3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid
PubChem CID138534425
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Name3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid
SMILESO=C(O)c1cn2c(c(F)c1=O)-c1nc(C(F)F)c(OCC3CC3)cc1CC21CCC1
InChIInChI=1S/C21H19F3N2O4/c22-14-17-15-11(6-13(16(25-15)19(23)24)30-9-10-2-3-10)7-21(4-1-5-21)26(17)8-12(18(14)27)20(28)29/h6,8,10,19H,1-5,7,9H2,(H,28,29)
InChIKeyRPDNBQVZOQVHFF-UHFFFAOYSA-N
XLogP3.91
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid?
The IUPAC name of 3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid (CID 138534425) is 3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid.
What is the SMILES notation for 3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid?
The canonical SMILES for 3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid is O=C(O)c1cn2c(c(F)c1=O)-c1nc(C(F)F)c(OCC3CC3)cc1CC21CCC1.
What is the InChIKey of 3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid?
The InChIKey is RPDNBQVZOQVHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c22-14-17-15-11(6-13(16(25-15)19(23)24)30-9-10-2-3-10)7-21(4-1-5-21)26(17)8-12(18(14)27)20(28)29/h6,8,10,19H,1-5,7,9H2,(H,28,29).
What are the key properties of 3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid?
3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid has a molecular weight of 420.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxy)-2-(difluoromethyl)-11-fluoro-10-oxospiro[5H-pyrido[1,2-h][1,7]naphthyridine-6,1'-cyclobutane]-9-carboxylic acid is sourced from PubChem (CID 138534425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).