ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate

C28H27FN4O4S — CID 11752968

IUPACethyl 1-[(4-fluorophenyl)methyl]-7-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccc(C)nc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C28H27FN4O4S/c1-3-37-28(36)23-24(31-12-14-32(15-13-31)26(34)22-5-4-16-38-22)21-11-6-18(2)30-25(21)33(27(23)35)17-19-7-9-20(29)10-8-19/h4-11,16H,3,12-15,17H2,1-2H3
InChIKeyGGJPANYDQBBNLZ-UHFFFAOYSA-N
MW534.61 g/mol
LogP4.09
Rot. Bonds6

About ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate

ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (PubChem CID 11752968) has the molecular formula C28H27FN4O4S and a molecular weight of 534.61 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-7-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
PubChem CID11752968
Molecular FormulaC28H27FN4O4S
Molecular Weight534.61 g/mol
Exact Mass534.17
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-7-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccc(C)nc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C28H27FN4O4S/c1-3-37-28(36)23-24(31-12-14-32(15-13-31)26(34)22-5-4-16-38-22)21-11-6-18(2)30-25(21)33(27(23)35)17-19-7-9-20(29)10-8-19/h4-11,16H,3,12-15,17H2,1-2H3
InChIKeyGGJPANYDQBBNLZ-UHFFFAOYSA-N
XLogP4.09
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate (CID 11752968) is ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccc(C)nc2n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
The InChIKey is GGJPANYDQBBNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4S/c1-3-37-28(36)23-24(31-12-14-32(15-13-31)26(34)22-5-4-16-38-22)21-11-6-18(2)30-25(21)33(27(23)35)17-19-7-9-20(29)10-8-19/h4-11,16H,3,12-15,17H2,1-2H3.
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate has a molecular weight of 534.61 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 11752968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).