ethyl 4-(4-chloro-2-fluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate

C25H30ClFN2O3 — CID 118902456

IUPACethyl 4-(4-chloro-2-fluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2F)c2c(n1)CN(CC1CCOC(C)(C)C1)CC2
InChIInChI=1S/C25H30ClFN2O3/c1-4-31-24(30)22-12-20(18-6-5-17(26)11-21(18)27)19-7-9-29(15-23(19)28-22)14-16-8-10-32-25(2,3)13-16/h5-6,11-12,16H,4,7-10,13-15H2,1-3H3
InChIKeyQLDOMGJHHQCBIV-UHFFFAOYSA-N
MW460.98 g/mol
LogP5.28
Rot. Bonds5

About ethyl 4-(4-chloro-2-fluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate

ethyl 4-(4-chloro-2-fluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate (PubChem CID 118902456) has the molecular formula C25H30ClFN2O3 and a molecular weight of 460.98 g/mol. Its IUPAC name is ethyl 4-(4-chloro-2-fluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-2-fluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
PubChem CID118902456
Molecular FormulaC25H30ClFN2O3
Molecular Weight460.98 g/mol
Exact Mass460.19
IUPAC Nameethyl 4-(4-chloro-2-fluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2F)c2c(n1)CN(CC1CCOC(C)(C)C1)CC2
InChIInChI=1S/C25H30ClFN2O3/c1-4-31-24(30)22-12-20(18-6-5-17(26)11-21(18)27)19-7-9-29(15-23(19)28-22)14-16-8-10-32-25(2,3)13-16/h5-6,11-12,16H,4,7-10,13-15H2,1-3H3
InChIKeyQLDOMGJHHQCBIV-UHFFFAOYSA-N
XLogP5.28
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-2-fluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?
The IUPAC name of ethyl 4-(4-chloro-2-fluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate (CID 118902456) is ethyl 4-(4-chloro-2-fluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-(4-chloro-2-fluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?
The canonical SMILES for ethyl 4-(4-chloro-2-fluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2F)c2c(n1)CN(CC1CCOC(C)(C)C1)CC2.
What is the InChIKey of ethyl 4-(4-chloro-2-fluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?
The InChIKey is QLDOMGJHHQCBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN2O3/c1-4-31-24(30)22-12-20(18-6-5-17(26)11-21(18)27)19-7-9-29(15-23(19)28-22)14-16-8-10-32-25(2,3)13-16/h5-6,11-12,16H,4,7-10,13-15H2,1-3H3.
What are the key properties of ethyl 4-(4-chloro-2-fluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate?
ethyl 4-(4-chloro-2-fluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate has a molecular weight of 460.98 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-2-fluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate is sourced from PubChem (CID 118902456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).