2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

C21H23F2N3O4 — CID 86301156

IUPAC2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(NC[C@H](C)O)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C21H23F2N3O4/c1-11(27)8-24-16-6-13-12(9-25-16)10-26(20(28)21(13)4-5-21)19-17(22)14(29-2)7-15(30-3)18(19)23/h6-7,9,11,27H,4-5,8,10H2,1-3H3,(H,24,25)/t11-/m0/s1
InChIKeyVPBADHFSKMXWLX-NSHDSACASA-N
MW419.43 g/mol
LogP2.75
Rot. Bonds6

About 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one

2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (PubChem CID 86301156) has the molecular formula C21H23F2N3O4 and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.

Molecular Properties

Compound Name2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
PubChem CID86301156
Molecular FormulaC21H23F2N3O4
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Name2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc(NC[C@H](C)O)cc3C3(CC3)C2=O)c1F
InChIInChI=1S/C21H23F2N3O4/c1-11(27)8-24-16-6-13-12(9-25-16)10-26(20(28)21(13)4-5-21)19-17(22)14(29-2)7-15(30-3)18(19)23/h6-7,9,11,27H,4-5,8,10H2,1-3H3,(H,24,25)/t11-/m0/s1
InChIKeyVPBADHFSKMXWLX-NSHDSACASA-N
XLogP2.75
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The IUPAC name of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one (CID 86301156) is 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one.
What is the SMILES notation for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The canonical SMILES for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is COc1cc(OC)c(F)c(N2Cc3cnc(NC[C@H](C)O)cc3C3(CC3)C2=O)c1F.
What is the InChIKey of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
The InChIKey is VPBADHFSKMXWLX-NSHDSACASA-N. The full InChI is InChI=1S/C21H23F2N3O4/c1-11(27)8-24-16-6-13-12(9-25-16)10-26(20(28)21(13)4-5-21)19-17(22)14(29-2)7-15(30-3)18(19)23/h6-7,9,11,27H,4-5,8,10H2,1-3H3,(H,24,25)/t11-/m0/s1.
What are the key properties of 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one?
2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one has a molecular weight of 419.43 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3,5-dimethoxyphenyl)-6-[[(2S)-2-hydroxypropyl]amino]spiro[1H-2,7-naphthyridine-4,1'-cyclopropane]-3-one is sourced from PubChem (CID 86301156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).