benzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile

C25H21F2N3O2 — CID 159744673

IUPACbenzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile
SMILESCOc1cc(C)c(F)c(N2Cc3cnc(C#N)cc3C3(CC3)C2=O)c1F.c1ccccc1
InChIInChI=1S/C19H15F2N3O2.C6H6/c1-10-5-14(26-2)16(21)17(15(10)20)24-9-11-8-23-12(7-22)6-13(11)19(3-4-19)18(24)25;1-2-4-6-5-3-1/h5-6,8H,3-4,9H2,1-2H3;1-6H
InChIKeyNCWXDYBQWLXJFX-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.81
Rot. Bonds2

About benzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile

benzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile (PubChem CID 159744673) has the molecular formula C25H21F2N3O2 and a molecular weight of 433.46 g/mol. Its IUPAC name is benzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile.

Molecular Properties

Compound Namebenzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile
PubChem CID159744673
Molecular FormulaC25H21F2N3O2
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Namebenzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile
SMILESCOc1cc(C)c(F)c(N2Cc3cnc(C#N)cc3C3(CC3)C2=O)c1F.c1ccccc1
InChIInChI=1S/C19H15F2N3O2.C6H6/c1-10-5-14(26-2)16(21)17(15(10)20)24-9-11-8-23-12(7-22)6-13(11)19(3-4-19)18(24)25;1-2-4-6-5-3-1/h5-6,8H,3-4,9H2,1-2H3;1-6H
InChIKeyNCWXDYBQWLXJFX-UHFFFAOYSA-N
XLogP4.81
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile?
The IUPAC name of benzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile (CID 159744673) is benzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile.
What is the SMILES notation for benzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile?
The canonical SMILES for benzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile is COc1cc(C)c(F)c(N2Cc3cnc(C#N)cc3C3(CC3)C2=O)c1F.c1ccccc1.
What is the InChIKey of benzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile?
The InChIKey is NCWXDYBQWLXJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O2.C6H6/c1-10-5-14(26-2)16(21)17(15(10)20)24-9-11-8-23-12(7-22)6-13(11)19(3-4-19)18(24)25;1-2-4-6-5-3-1/h5-6,8H,3-4,9H2,1-2H3;1-6H.
What are the key properties of benzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile?
benzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile has a molecular weight of 433.46 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;7-(2,6-difluoro-3-methoxy-5-methylphenyl)-6-oxospiro[8H-2,7-naphthyridine-5,1'-cyclopropane]-3-carbonitrile is sourced from PubChem (CID 159744673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).