ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluoro-6-methylcyclohepta-1,3-dien-1-yl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate

C32H30F3N3O6 — CID 91568006

IUPACethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluoro-6-methylcyclohepta-1,3-dien-1-yl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(CC3=CC=C(F)CC(C)C3)c(C)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C32H30F3N3O6/c1-4-44-31(43)24-27(39)25-26(18(3)20(14-36-25)13-19-9-10-21(33)12-17(2)11-19)37(30(24)42)15-32(34,35)16-38-28(40)22-7-5-6-8-23(22)29(38)41/h5-10,14,17,39H,4,11-13,15-16H2,1-3H3
InChIKeySQXMBPRQEMEAGB-UHFFFAOYSA-N
MW609.60 g/mol
LogP5.27
Rot. Bonds8

About ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluoro-6-methylcyclohepta-1,3-dien-1-yl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate

ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluoro-6-methylcyclohepta-1,3-dien-1-yl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 91568006) has the molecular formula C32H30F3N3O6 and a molecular weight of 609.60 g/mol. Its IUPAC name is ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluoro-6-methylcyclohepta-1,3-dien-1-yl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluoro-6-methylcyclohepta-1,3-dien-1-yl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
PubChem CID91568006
Molecular FormulaC32H30F3N3O6
Molecular Weight609.60 g/mol
Exact Mass609.21
IUPAC Nameethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluoro-6-methylcyclohepta-1,3-dien-1-yl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(CC3=CC=C(F)CC(C)C3)c(C)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C32H30F3N3O6/c1-4-44-31(43)24-27(39)25-26(18(3)20(14-36-25)13-19-9-10-21(33)12-17(2)11-19)37(30(24)42)15-32(34,35)16-38-28(40)22-7-5-6-8-23(22)29(38)41/h5-10,14,17,39H,4,11-13,15-16H2,1-3H3
InChIKeySQXMBPRQEMEAGB-UHFFFAOYSA-N
XLogP5.27
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluoro-6-methylcyclohepta-1,3-dien-1-yl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate with MolForge

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Related Compounds

Ethyl 7-[(4-Fluorophenyl)methyl]-4-hydroxy-1-(2-methylpropyl)-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carboxylate
CID 54729998
Ethyl 7-[(4-Fluorophenyl)methyl]-4-hydroxy-1-methyl-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carboxylate
CID 54730000
Ethyl 4-benzoyloxy-7-[[4-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 58882906
Ethyl 7-(4-fluorobenzyl)-4-hydroxy-2-oxo-1-[2-oxopyrrolidin-1-yl ethyl]-1,2-dihydro-1,5-naphthyridine-3-carboxylate
CID 58882907
Ethyl 7-[(3,4-difluorophenyl)methyl]-4-hydroxy-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 58882913
Ethyl 7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1,2-dihydro-1,5-naphthyridine-3-carboxylate
CID 58882934
Ethyl 4-benzoyloxy-7-[(4-fluoro-2-formylphenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
CID 58882953
2-[(8-Benzoyloxy-7-ethoxycarbonyl-5-methyl-6-oxo-1,5-naphthyridin-3-yl)methyl]-5-fluorobenzoic acid
CID 58882972
Ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
CID 59158246
Ethyl 5-[(4-fluorophenyl)methyl]-9-hydroxy-3-methyl-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,9-pentaene-10-carboxylate
CID 59158271
Propan-2-yl 4-bromo-3-[[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-(3-ethoxy-3-oxopropanoyl)amino]-5-[(4-fluorophenyl)methyl]pyridine-2-carboxylate
CID 59158282
Ethyl 7-benzyl-8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
CID 59158316

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluoro-6-methylcyclohepta-1,3-dien-1-yl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluoro-6-methylcyclohepta-1,3-dien-1-yl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (CID 91568006) is ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluoro-6-methylcyclohepta-1,3-dien-1-yl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluoro-6-methylcyclohepta-1,3-dien-1-yl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluoro-6-methylcyclohepta-1,3-dien-1-yl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2ncc(CC3=CC=C(F)CC(C)C3)c(C)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O.
What is the InChIKey of ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluoro-6-methylcyclohepta-1,3-dien-1-yl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The InChIKey is SQXMBPRQEMEAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O6/c1-4-44-31(43)24-27(39)25-26(18(3)20(14-36-25)13-19-9-10-21(33)12-17(2)11-19)37(30(24)42)15-32(34,35)16-38-28(40)22-7-5-6-8-23(22)29(38)41/h5-10,14,17,39H,4,11-13,15-16H2,1-3H3.
What are the key properties of ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluoro-6-methylcyclohepta-1,3-dien-1-yl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluoro-6-methylcyclohepta-1,3-dien-1-yl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 609.60 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluoro-6-methylcyclohepta-1,3-dien-1-yl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 91568006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).