3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one

C27H24BrFN2O5 — CID 58426763

IUPAC3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one
SMILESCC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(C[C@@H](O)CO)c1=O
InChIInChI=1S/C27H24BrFN2O5/c1-16(33)22-26(36-15-18-5-3-2-4-6-18)24-25(31(27(22)35)13-21(34)14-32)23(28)19(12-30-24)11-17-7-9-20(29)10-8-17/h2-10,12,21,32,34H,11,13-15H2,1H3/t21-/m1/s1
InChIKeyHJMDZWHVJWDNCT-OAQYLSRUSA-N
MW555.40 g/mol
LogP4.02
Rot. Bonds9

About 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one

3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one (PubChem CID 58426763) has the molecular formula C27H24BrFN2O5 and a molecular weight of 555.40 g/mol. Its IUPAC name is 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one
PubChem CID58426763
Molecular FormulaC27H24BrFN2O5
Molecular Weight555.40 g/mol
Exact Mass554.09
IUPAC Name3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one
SMILESCC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(C[C@@H](O)CO)c1=O
InChIInChI=1S/C27H24BrFN2O5/c1-16(33)22-26(36-15-18-5-3-2-4-6-18)24-25(31(27(22)35)13-21(34)14-32)23(28)19(12-30-24)11-17-7-9-20(29)10-8-17/h2-10,12,21,32,34H,11,13-15H2,1H3/t21-/m1/s1
InChIKeyHJMDZWHVJWDNCT-OAQYLSRUSA-N
XLogP4.02
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 7-[(4-Fluorophenyl)methyl]-4-hydroxy-1-methyl-2-oxo-1,2-dihydro-1,5-naphthyridine-3-carboxylate
CID 54730000
ethyl 8-bromo-1-[(2R)-2,3-dihydroxy-2-methylpropyl]-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate
CID 58426758
(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 58426759
3-acetyl-8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2S)-2-hydroxybutyl]-4-phenylmethoxy-1,5-naphthyridin-2-one
CID 58426761
3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one
CID 58426771
Ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-1-(2-methylprop-2-enyl)-2-oxo-1,5-naphthyridine-3-carboxylate
CID 58426775
Ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate
CID 58426777
(3R)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-3-methyl-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 58426779
3-acetyl-8-bromo-1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-1,5-naphthyridin-2-one
CID 58426782
(3S)-11-acetyl-6-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
CID 59158270
Ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-2-oxo-4-phenylmethoxy-1-prop-2-enyl-1,5-naphthyridine-3-carboxylate
CID 59158280
ethyl 8-bromo-7-[(4-fluorophenyl)methyl]-1-[(2R)-2-hydroxy-3-tri(propan-2-yl)silyloxypropyl]-2-oxo-4-phenylmethoxy-1,5-naphthyridine-3-carboxylate
CID 59158300

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one?
The IUPAC name of 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one (CID 58426763) is 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one.
What is the SMILES notation for 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one?
The canonical SMILES for 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one is CC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c(Br)c2n(C[C@@H](O)CO)c1=O.
What is the InChIKey of 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one?
The InChIKey is HJMDZWHVJWDNCT-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H24BrFN2O5/c1-16(33)22-26(36-15-18-5-3-2-4-6-18)24-25(31(27(22)35)13-21(34)14-32)23(28)19(12-30-24)11-17-7-9-20(29)10-8-17/h2-10,12,21,32,34H,11,13-15H2,1H3/t21-/m1/s1.
What are the key properties of 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one?
3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one has a molecular weight of 555.40 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-8-bromo-1-[(2R)-2,3-dihydroxypropyl]-7-[(4-fluorophenyl)methyl]-4-phenylmethoxy-1,5-naphthyridin-2-one is sourced from PubChem (CID 58426763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).