[1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-1,6-naphthyridin-5-yl] hydrogen carbonate

C23H19ClF2N2O4 — CID 129068884

IUPAC[1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-1,6-naphthyridin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1nccc2c1CCCN2Cc1cc(Cl)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C23H19ClF2N2O4/c24-16-4-6-21(31-13-14-3-5-17(25)11-19(14)26)15(10-16)12-28-9-1-2-18-20(28)7-8-27-22(18)32-23(29)30/h3-8,10-11H,1-2,9,12-13H2,(H,29,30)
InChIKeyXHIDUYAZAODLJB-UHFFFAOYSA-N
MW460.86 g/mol
LogP5.60
Rot. Bonds6

About [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-1,6-naphthyridin-5-yl] hydrogen carbonate

[1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-1,6-naphthyridin-5-yl] hydrogen carbonate (PubChem CID 129068884) has the molecular formula C23H19ClF2N2O4 and a molecular weight of 460.86 g/mol. Its IUPAC name is [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-1,6-naphthyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-1,6-naphthyridin-5-yl] hydrogen carbonate
PubChem CID129068884
Molecular FormulaC23H19ClF2N2O4
Molecular Weight460.86 g/mol
Exact Mass460.10
IUPAC Name[1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-1,6-naphthyridin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1nccc2c1CCCN2Cc1cc(Cl)ccc1OCc1ccc(F)cc1F
InChIInChI=1S/C23H19ClF2N2O4/c24-16-4-6-21(31-13-14-3-5-17(25)11-19(14)26)15(10-16)12-28-9-1-2-18-20(28)7-8-27-22(18)32-23(29)30/h3-8,10-11H,1-2,9,12-13H2,(H,29,30)
InChIKeyXHIDUYAZAODLJB-UHFFFAOYSA-N
XLogP5.60
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.86
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl] hydrogen carbonate
CID 129068913
1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11383800
1-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoline-5-sulfonic acid
CID 89444470
7-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 89437052
5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-3-carboxylic acid
CID 10310352
2-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-4-carboxylic acid
CID 58854194
sodium 1-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-quinoxaline-5-carboxylate
CID 89444182
ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrrole-3-carboxylate
CID 58832815
3-chloro-4-[(4-chloro-2-fluorophenyl)methoxy]benzoic acid
CID 114847654
[1-[[5-fluoro-2-(2-methylpropoxy)phenyl]methyl]-2,3-dihydroindol-4-yl] hydrogen carbonate
CID 129068940
sodium 1-[[5-chloro-2-(cyclobutylmethoxy)phenyl]methyl]-3,4-dihydro-2H-quinoline-5-carboxylate
CID 129068971
sodium 4-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 129068815

Frequently Asked Questions

What is the IUPAC name of [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-1,6-naphthyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-1,6-naphthyridin-5-yl] hydrogen carbonate (CID 129068884) is [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-1,6-naphthyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-1,6-naphthyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-1,6-naphthyridin-5-yl] hydrogen carbonate is O=C(O)Oc1nccc2c1CCCN2Cc1cc(Cl)ccc1OCc1ccc(F)cc1F.
What is the InChIKey of [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-1,6-naphthyridin-5-yl] hydrogen carbonate?
The InChIKey is XHIDUYAZAODLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O4/c24-16-4-6-21(31-13-14-3-5-17(25)11-19(14)26)15(10-16)12-28-9-1-2-18-20(28)7-8-27-22(18)32-23(29)30/h3-8,10-11H,1-2,9,12-13H2,(H,29,30).
What are the key properties of [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-1,6-naphthyridin-5-yl] hydrogen carbonate?
[1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-1,6-naphthyridin-5-yl] hydrogen carbonate has a molecular weight of 460.86 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-3,4-dihydro-2H-1,6-naphthyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 129068884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).