ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate

C29H28FN3O5 — CID 10118696

IUPACethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2cc(C)ccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C29H28FN3O5/c1-3-37-29(36)25-26(31-12-14-32(15-13-31)27(34)24-5-4-16-38-24)22-17-19(2)6-11-23(22)33(28(25)35)18-20-7-9-21(30)10-8-20/h4-11,16-17H,3,12-15,18H2,1-2H3
InChIKeyBYWDQXDKJUGPNT-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.23
Rot. Bonds6

About ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate

ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate (PubChem CID 10118696) has the molecular formula C29H28FN3O5 and a molecular weight of 517.56 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate
PubChem CID10118696
Molecular FormulaC29H28FN3O5
Molecular Weight517.56 g/mol
Exact Mass517.20
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2cc(C)ccc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C29H28FN3O5/c1-3-37-29(36)25-26(31-12-14-32(15-13-31)27(34)24-5-4-16-38-24)22-17-19(2)6-11-23(22)33(28(25)35)18-20-7-9-21(30)10-8-20/h4-11,16-17H,3,12-15,18H2,1-2H3
InChIKeyBYWDQXDKJUGPNT-UHFFFAOYSA-N
XLogP4.23
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate (CID 10118696) is ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2cc(C)ccc2n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate?
The InChIKey is BYWDQXDKJUGPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O5/c1-3-37-29(36)25-26(31-12-14-32(15-13-31)27(34)24-5-4-16-38-24)22-17-19(2)6-11-23(22)33(28(25)35)18-20-7-9-21(30)10-8-20/h4-11,16-17H,3,12-15,18H2,1-2H3.
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate has a molecular weight of 517.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)methyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10118696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).