N-benzyl-1-ethyl-6-fluoro-7-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxoquinoline-3-carboxamide

C28H27FN4O4 — CID 1203235

IUPACN-benzyl-1-ethyl-6-fluoro-7-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIInChI=1S/C28H27FN4O4/c1-2-31-18-21(27(35)30-17-19-7-4-3-5-8-19)26(34)20-15-22(29)24(16-23(20)31)32-10-12-33(13-11-32)28(36)25-9-6-14-37-25/h3-9,14-16,18H,2,10-13,17H2,1H3,(H,30,35)
InChIKeySPDAVRRYWNJMGU-UHFFFAOYSA-N
MW502.55 g/mol
LogP3.65
Rot. Bonds6

About N-benzyl-1-ethyl-6-fluoro-7-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxoquinoline-3-carboxamide

N-benzyl-1-ethyl-6-fluoro-7-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxoquinoline-3-carboxamide (PubChem CID 1203235) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is N-benzyl-1-ethyl-6-fluoro-7-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-ethyl-6-fluoro-7-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxoquinoline-3-carboxamide
PubChem CID1203235
Molecular FormulaC28H27FN4O4
Molecular Weight502.55 g/mol
Exact Mass502.20
IUPAC NameN-benzyl-1-ethyl-6-fluoro-7-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxoquinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIInChI=1S/C28H27FN4O4/c1-2-31-18-21(27(35)30-17-19-7-4-3-5-8-19)26(34)20-15-22(29)24(16-23(20)31)32-10-12-33(13-11-32)28(36)25-9-6-14-37-25/h3-9,14-16,18H,2,10-13,17H2,1H3,(H,30,35)
InChIKeySPDAVRRYWNJMGU-UHFFFAOYSA-N
XLogP3.65
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-ethyl-6-fluoro-7-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-benzyl-1-ethyl-6-fluoro-7-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxoquinoline-3-carboxamide (CID 1203235) is N-benzyl-1-ethyl-6-fluoro-7-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-benzyl-1-ethyl-6-fluoro-7-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-benzyl-1-ethyl-6-fluoro-7-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxoquinoline-3-carboxamide is CCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21.
What is the InChIKey of N-benzyl-1-ethyl-6-fluoro-7-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxoquinoline-3-carboxamide?
The InChIKey is SPDAVRRYWNJMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4/c1-2-31-18-21(27(35)30-17-19-7-4-3-5-8-19)26(34)20-15-22(29)24(16-23(20)31)32-10-12-33(13-11-32)28(36)25-9-6-14-37-25/h3-9,14-16,18H,2,10-13,17H2,1H3,(H,30,35).
What are the key properties of N-benzyl-1-ethyl-6-fluoro-7-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxoquinoline-3-carboxamide?
N-benzyl-1-ethyl-6-fluoro-7-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxoquinoline-3-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-ethyl-6-fluoro-7-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 1203235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).