5-[[(1S,1aR,6bR)-1-[3-(3-fluoro-4-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C27H23FN2O4 — CID 157053232

IUPAC5-[[(1S,1aR,6bR)-1-[3-(3-fluoro-4-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1ccc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)cc1F
InChIInChI=1S/C27H23FN2O4/c1-14-2-3-15(11-21(14)28)10-16(31)12-20-25-19-13-17(4-6-22(19)34-26(20)25)33-23-8-9-29-27-18(23)5-7-24(32)30-27/h2-4,6,8-9,11,13,20,25-26H,5,7,10,12H2,1H3,(H,29,30,32)/t20-,25-,26+/m0/s1
InChIKeyDFKQZKSTXXAMJE-YMSRPXOMSA-N
MW458.49 g/mol
LogP4.88
Rot. Bonds6

About 5-[[(1S,1aR,6bR)-1-[3-(3-fluoro-4-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

5-[[(1S,1aR,6bR)-1-[3-(3-fluoro-4-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 157053232) has the molecular formula C27H23FN2O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 5-[[(1S,1aR,6bR)-1-[3-(3-fluoro-4-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name5-[[(1S,1aR,6bR)-1-[3-(3-fluoro-4-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID157053232
Molecular FormulaC27H23FN2O4
Molecular Weight458.49 g/mol
Exact Mass458.16
IUPAC Name5-[[(1S,1aR,6bR)-1-[3-(3-fluoro-4-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1ccc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)cc1F
InChIInChI=1S/C27H23FN2O4/c1-14-2-3-15(11-21(14)28)10-16(31)12-20-25-19-13-17(4-6-22(19)34-26(20)25)33-23-8-9-29-27-18(23)5-7-24(32)30-27/h2-4,6,8-9,11,13,20,25-26H,5,7,10,12H2,1H3,(H,29,30,32)/t20-,25-,26+/m0/s1
InChIKeyDFKQZKSTXXAMJE-YMSRPXOMSA-N
XLogP4.88
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(1S,1aR,6bR)-1-[3-(3-fluoro-4-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one with MolForge

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Related Compounds

5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 153185242
5-[[(1S,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 165088600
5-[[(1S,1aR)-1-[3-(2-methoxy-4-pyridinyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 158796698
5-[[(1S,1aR,6bR)-1-[3-(2-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 147942263
5-[[(1S,1aR,6bR)-1-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 149444267
5-[[(1S,1aR,6bR)-1-[3-[4-methyl-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one
CID 157236663
5-[[(1S,1aR,6bR)-1-(3-cycloheptyl-2-oxopropyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-(3-cyclopentyl-2-oxopropyl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(4-methoxyphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 157333755
5-[[(1S,1aR,6bR)-1-[3-(2,3-difluorophenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2,5-difluorophenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(2,6-difluorophenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[3-(3,4-difluorophenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one;5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,3,4-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 157437925
5-[[(1S,1aR,6bR)-1-[2-(5-methyl-3-pyridinyl)-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 159835580
5-[[(1S,1aR,6bR)-1-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 152874658
5-[[(1S,1aR,6bR)-1-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;5-[[(1S,1aR,6bR)-1-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-pyrido[2,3-d]pyrimidin-2-one;4-fluoro-3-(trifluoromethyl)aniline
CID 160978586
5-[[(1S,1aR,6bR)-1-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 157226029

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,1aR,6bR)-1-[3-(3-fluoro-4-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 5-[[(1S,1aR,6bR)-1-[3-(3-fluoro-4-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 157053232) is 5-[[(1S,1aR,6bR)-1-[3-(3-fluoro-4-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 5-[[(1S,1aR,6bR)-1-[3-(3-fluoro-4-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 5-[[(1S,1aR,6bR)-1-[3-(3-fluoro-4-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is Cc1ccc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)cc1F.
What is the InChIKey of 5-[[(1S,1aR,6bR)-1-[3-(3-fluoro-4-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is DFKQZKSTXXAMJE-YMSRPXOMSA-N. The full InChI is InChI=1S/C27H23FN2O4/c1-14-2-3-15(11-21(14)28)10-16(31)12-20-25-19-13-17(4-6-22(19)34-26(20)25)33-23-8-9-29-27-18(23)5-7-24(32)30-27/h2-4,6,8-9,11,13,20,25-26H,5,7,10,12H2,1H3,(H,29,30,32)/t20-,25-,26+/m0/s1.
What are the key properties of 5-[[(1S,1aR,6bR)-1-[3-(3-fluoro-4-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
5-[[(1S,1aR,6bR)-1-[3-(3-fluoro-4-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 458.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,1aR,6bR)-1-[3-(3-fluoro-4-methylphenyl)-2-oxopropyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 157053232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).