ethyl 1-ethyl-7-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate

C24H30FN5O3 — CID 19585677

IUPACethyl 1-ethyl-7-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(N3CCN(Cc4cnn(CC)c4)CC3)c(F)cc2c1=O
InChIInChI=1S/C24H30FN5O3/c1-4-28-16-19(24(32)33-6-3)23(31)18-11-20(25)22(12-21(18)28)29-9-7-27(8-10-29)14-17-13-26-30(5-2)15-17/h11-13,15-16H,4-10,14H2,1-3H3
InChIKeySKCHWJJADGXJMP-UHFFFAOYSA-N
MW455.53 g/mol
LogP2.88
Rot. Bonds7

About ethyl 1-ethyl-7-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate

ethyl 1-ethyl-7-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 19585677) has the molecular formula C24H30FN5O3 and a molecular weight of 455.53 g/mol. Its IUPAC name is ethyl 1-ethyl-7-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-7-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID19585677
Molecular FormulaC24H30FN5O3
Molecular Weight455.53 g/mol
Exact Mass455.23
IUPAC Nameethyl 1-ethyl-7-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC)c2cc(N3CCN(Cc4cnn(CC)c4)CC3)c(F)cc2c1=O
InChIInChI=1S/C24H30FN5O3/c1-4-28-16-19(24(32)33-6-3)23(31)18-11-20(25)22(12-21(18)28)29-9-7-27(8-10-29)14-17-13-26-30(5-2)15-17/h11-13,15-16H,4-10,14H2,1-3H3
InChIKeySKCHWJJADGXJMP-UHFFFAOYSA-N
XLogP2.88
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-7-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-7-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate (CID 19585677) is ethyl 1-ethyl-7-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-7-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-7-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC)c2cc(N3CCN(Cc4cnn(CC)c4)CC3)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-ethyl-7-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is SKCHWJJADGXJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O3/c1-4-28-16-19(24(32)33-6-3)23(31)18-11-20(25)22(12-21(18)28)29-9-7-27(8-10-29)14-17-13-26-30(5-2)15-17/h11-13,15-16H,4-10,14H2,1-3H3.
What are the key properties of ethyl 1-ethyl-7-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-ethyl-7-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-7-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 19585677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).