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

C27H34F2N2O3 — CID 118902395

IUPACethyl 4-(2,4-difluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)C(C)(C)N(CC1CCOC(C)(C)C1)CC2
InChIInChI=1S/C27H34F2N2O3/c1-6-33-25(32)23-14-21(19-8-7-18(28)13-22(19)29)20-9-11-31(27(4,5)24(20)30-23)16-17-10-12-34-26(2,3)15-17/h7-8,13-14,17H,6,9-12,15-16H2,1-5H3
InChIKeyNXIAXBIKQMJUFR-UHFFFAOYSA-N
MW472.58 g/mol
LogP5.50
Rot. Bonds5

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

ethyl 4-(2,4-difluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate (PubChem CID 118902395) has the molecular formula C27H34F2N2O3 and a molecular weight of 472.58 g/mol. Its IUPAC name is ethyl 4-(2,4-difluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-difluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate
PubChem CID118902395
Molecular FormulaC27H34F2N2O3
Molecular Weight472.58 g/mol
Exact Mass472.25
IUPAC Nameethyl 4-(2,4-difluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)C(C)(C)N(CC1CCOC(C)(C)C1)CC2
InChIInChI=1S/C27H34F2N2O3/c1-6-33-25(32)23-14-21(19-8-7-18(28)13-22(19)29)20-9-11-31(27(4,5)24(20)30-23)16-17-10-12-34-26(2,3)15-17/h7-8,13-14,17H,6,9-12,15-16H2,1-5H3
InChIKeyNXIAXBIKQMJUFR-UHFFFAOYSA-N
XLogP5.50
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(2,4-difluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-difluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate?
The IUPAC name of ethyl 4-(2,4-difluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate (CID 118902395) is ethyl 4-(2,4-difluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-difluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate?
The canonical SMILES for ethyl 4-(2,4-difluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)C(C)(C)N(CC1CCOC(C)(C)C1)CC2.
What is the InChIKey of ethyl 4-(2,4-difluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate?
The InChIKey is NXIAXBIKQMJUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N2O3/c1-6-33-25(32)23-14-21(19-8-7-18(28)13-22(19)29)20-9-11-31(27(4,5)24(20)30-23)16-17-10-12-34-26(2,3)15-17/h7-8,13-14,17H,6,9-12,15-16H2,1-5H3.
What are the key properties of ethyl 4-(2,4-difluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate?
ethyl 4-(2,4-difluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate has a molecular weight of 472.58 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-difluorophenyl)-7-[(2,2-dimethyloxan-4-yl)methyl]-8,8-dimethyl-5,6-dihydro-1,7-naphthyridine-2-carboxylate is sourced from PubChem (CID 118902395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).