6-(3-chloro-4-fluorophenyl)-8-ethyl-8-methyl-5-(3-methylbutyl)-6,7-dihydro-1,5-naphthyridine-2-carboxylic acid

C23H28ClFN2O2 — CID 56591700

IUPAC6-(3-chloro-4-fluorophenyl)-8-ethyl-8-methyl-5-(3-methylbutyl)-6,7-dihydro-1,5-naphthyridine-2-carboxylic acid
SMILESCCC1(C)CC(c2ccc(F)c(Cl)c2)N(CCC(C)C)c2ccc(C(=O)O)nc21
InChIInChI=1S/C23H28ClFN2O2/c1-5-23(4)13-20(15-6-7-17(25)16(24)12-15)27(11-10-14(2)3)19-9-8-18(22(28)29)26-21(19)23/h6-9,12,14,20H,5,10-11,13H2,1-4H3,(H,28,29)
InChIKeyCPVRJDSXHQKYTE-UHFFFAOYSA-N
MW418.94 g/mol
LogP6.24
Rot. Bonds6

About 6-(3-chloro-4-fluorophenyl)-8-ethyl-8-methyl-5-(3-methylbutyl)-6,7-dihydro-1,5-naphthyridine-2-carboxylic acid

6-(3-chloro-4-fluorophenyl)-8-ethyl-8-methyl-5-(3-methylbutyl)-6,7-dihydro-1,5-naphthyridine-2-carboxylic acid (PubChem CID 56591700) has the molecular formula C23H28ClFN2O2 and a molecular weight of 418.94 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-8-ethyl-8-methyl-5-(3-methylbutyl)-6,7-dihydro-1,5-naphthyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-8-ethyl-8-methyl-5-(3-methylbutyl)-6,7-dihydro-1,5-naphthyridine-2-carboxylic acid
PubChem CID56591700
Molecular FormulaC23H28ClFN2O2
Molecular Weight418.94 g/mol
Exact Mass418.18
IUPAC Name6-(3-chloro-4-fluorophenyl)-8-ethyl-8-methyl-5-(3-methylbutyl)-6,7-dihydro-1,5-naphthyridine-2-carboxylic acid
SMILESCCC1(C)CC(c2ccc(F)c(Cl)c2)N(CCC(C)C)c2ccc(C(=O)O)nc21
InChIInChI=1S/C23H28ClFN2O2/c1-5-23(4)13-20(15-6-7-17(25)16(24)12-15)27(11-10-14(2)3)19-9-8-18(22(28)29)26-21(19)23/h6-9,12,14,20H,5,10-11,13H2,1-4H3,(H,28,29)
InChIKeyCPVRJDSXHQKYTE-UHFFFAOYSA-N
XLogP6.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.94
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-8-ethyl-8-methyl-5-(3-methylbutyl)-6,7-dihydro-1,5-naphthyridine-2-carboxylic acid?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-8-ethyl-8-methyl-5-(3-methylbutyl)-6,7-dihydro-1,5-naphthyridine-2-carboxylic acid (CID 56591700) is 6-(3-chloro-4-fluorophenyl)-8-ethyl-8-methyl-5-(3-methylbutyl)-6,7-dihydro-1,5-naphthyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-8-ethyl-8-methyl-5-(3-methylbutyl)-6,7-dihydro-1,5-naphthyridine-2-carboxylic acid?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-8-ethyl-8-methyl-5-(3-methylbutyl)-6,7-dihydro-1,5-naphthyridine-2-carboxylic acid is CCC1(C)CC(c2ccc(F)c(Cl)c2)N(CCC(C)C)c2ccc(C(=O)O)nc21.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-8-ethyl-8-methyl-5-(3-methylbutyl)-6,7-dihydro-1,5-naphthyridine-2-carboxylic acid?
The InChIKey is CPVRJDSXHQKYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O2/c1-5-23(4)13-20(15-6-7-17(25)16(24)12-15)27(11-10-14(2)3)19-9-8-18(22(28)29)26-21(19)23/h6-9,12,14,20H,5,10-11,13H2,1-4H3,(H,28,29).
What are the key properties of 6-(3-chloro-4-fluorophenyl)-8-ethyl-8-methyl-5-(3-methylbutyl)-6,7-dihydro-1,5-naphthyridine-2-carboxylic acid?
6-(3-chloro-4-fluorophenyl)-8-ethyl-8-methyl-5-(3-methylbutyl)-6,7-dihydro-1,5-naphthyridine-2-carboxylic acid has a molecular weight of 418.94 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-8-ethyl-8-methyl-5-(3-methylbutyl)-6,7-dihydro-1,5-naphthyridine-2-carboxylic acid is sourced from PubChem (CID 56591700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).