ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate

C23H22F2N4O4 — CID 18985329

IUPACethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(N3CCC(NC(C)=O)C3)c(F)cc2c1=O
InChIInChI=1S/C23H22F2N4O4/c1-3-33-23(32)17-12-29(21-5-4-14(24)10-26-21)19-9-20(18(25)8-16(19)22(17)31)28-7-6-15(11-28)27-13(2)30/h4-5,8-10,12,15H,3,6-7,11H2,1-2H3,(H,27,30)
InChIKeyGFWHMKUQSJWBSF-UHFFFAOYSA-N
MW456.45 g/mol
LogP2.56
Rot. Bonds5

About ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate

ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate (PubChem CID 18985329) has the molecular formula C23H22F2N4O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
PubChem CID18985329
Molecular FormulaC23H22F2N4O4
Molecular Weight456.45 g/mol
Exact Mass456.16
IUPAC Nameethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(N3CCC(NC(C)=O)C3)c(F)cc2c1=O
InChIInChI=1S/C23H22F2N4O4/c1-3-33-23(32)17-12-29(21-5-4-14(24)10-26-21)19-9-20(18(25)8-16(19)22(17)31)28-7-6-15(11-28)27-13(2)30/h4-5,8-10,12,15H,3,6-7,11H2,1-2H3,(H,27,30)
InChIKeyGFWHMKUQSJWBSF-UHFFFAOYSA-N
XLogP2.56
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate (CID 18985329) is ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cn2)c2cc(N3CCC(NC(C)=O)C3)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is GFWHMKUQSJWBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4/c1-3-33-23(32)17-12-29(21-5-4-14(24)10-26-21)19-9-20(18(25)8-16(19)22(17)31)28-7-6-15(11-28)27-13(2)30/h4-5,8-10,12,15H,3,6-7,11H2,1-2H3,(H,27,30).
What are the key properties of ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate?
ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 456.45 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 18985329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).