ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate

C27H25FN4O4S — CID 69219407

IUPACethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cnccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C27H25FN4O4S/c1-2-36-27(35)23-24(30-11-13-31(14-12-30)25(33)22-4-3-15-37-22)20-16-29-10-9-21(20)32(26(23)34)17-18-5-7-19(28)8-6-18/h3-10,15-16H,2,11-14,17H2,1H3
InChIKeyMKCPSIZRNUOZQV-UHFFFAOYSA-N
MW520.59 g/mol
LogP3.78
Rot. Bonds6

About ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate

ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate (PubChem CID 69219407) has the molecular formula C27H25FN4O4S and a molecular weight of 520.59 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate
PubChem CID69219407
Molecular FormulaC27H25FN4O4S
Molecular Weight520.59 g/mol
Exact Mass520.16
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cnccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C27H25FN4O4S/c1-2-36-27(35)23-24(30-11-13-31(14-12-30)25(33)22-4-3-15-37-22)20-16-29-10-9-21(20)32(26(23)34)17-18-5-7-19(28)8-6-18/h3-10,15-16H,2,11-14,17H2,1H3
InChIKeyMKCPSIZRNUOZQV-UHFFFAOYSA-N
XLogP3.78
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.78
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]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate (CID 69219407) is ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cnccc2n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate?
The InChIKey is MKCPSIZRNUOZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4S/c1-2-36-27(35)23-24(30-11-13-31(14-12-30)25(33)22-4-3-15-37-22)20-16-29-10-9-21(20)32(26(23)34)17-18-5-7-19(28)8-6-18/h3-10,15-16H,2,11-14,17H2,1H3.
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate has a molecular weight of 520.59 g/mol, XLogP of 3.78, 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]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 69219407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).