[1-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl] hydrogen carbonate

C23H19ClF2N2O4 — CID 129068913

IUPAC[1-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cncc2c1CCCN2Cc1cc(F)ccc1OCc1ccc(Cl)cc1F
InChIInChI=1S/C23H19ClF2N2O4/c24-16-4-3-14(19(26)9-16)13-31-21-6-5-17(25)8-15(21)12-28-7-1-2-18-20(28)10-27-11-22(18)32-23(29)30/h3-6,8-11H,1-2,7,12-13H2,(H,29,30)
InChIKeyVHCIOHWUOYYYCK-UHFFFAOYSA-N
MW460.86 g/mol
LogP5.60
Rot. Bonds6

About [1-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl] hydrogen carbonate

[1-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl] hydrogen carbonate (PubChem CID 129068913) has the molecular formula C23H19ClF2N2O4 and a molecular weight of 460.86 g/mol. Its IUPAC name is [1-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl] hydrogen carbonate
PubChem CID129068913
Molecular FormulaC23H19ClF2N2O4
Molecular Weight460.86 g/mol
Exact Mass460.10
IUPAC Name[1-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl] hydrogen carbonate
SMILESO=C(O)Oc1cncc2c1CCCN2Cc1cc(F)ccc1OCc1ccc(Cl)cc1F
InChIInChI=1S/C23H19ClF2N2O4/c24-16-4-3-14(19(26)9-16)13-31-21-6-5-17(25)8-15(21)12-28-7-1-2-18-20(28)10-27-11-22(18)32-23(29)30/h3-6,8-11H,1-2,7,12-13H2,(H,29,30)
InChIKeyVHCIOHWUOYYYCK-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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Frequently Asked Questions

What is the IUPAC name of [1-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl] hydrogen carbonate (CID 129068913) is [1-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl] hydrogen carbonate is O=C(O)Oc1cncc2c1CCCN2Cc1cc(F)ccc1OCc1ccc(Cl)cc1F.
What is the InChIKey of [1-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl] hydrogen carbonate?
The InChIKey is VHCIOHWUOYYYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O4/c24-16-4-3-14(19(26)9-16)13-31-21-6-5-17(25)8-15(21)12-28-7-1-2-18-20(28)10-27-11-22(18)32-23(29)30/h3-6,8-11H,1-2,7,12-13H2,(H,29,30).
What are the key properties of [1-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl] hydrogen carbonate?
[1-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-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-[[2-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]methyl]-3,4-dihydro-2H-1,7-naphthyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 129068913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).