7-[(3-chloro-2-fluorophenyl)methyl]-1-[(methoxycarbonylamino)methyl]-4-oxoquinolizine-3-carboxylic acid

C20H16ClFN2O5 — CID 11582482

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-1-[(methoxycarbonylamino)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCOC(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C20H16ClFN2O5/c1-29-20(28)23-9-13-8-14(19(26)27)18(25)24-10-11(5-6-16(13)24)7-12-3-2-4-15(21)17(12)22/h2-6,8,10H,7,9H2,1H3,(H,23,28)(H,26,27)
InChIKeyZWBWJMGTAWLLBA-UHFFFAOYSA-N
MW418.81 g/mol
LogP3.24
Rot. Bonds5

About 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(methoxycarbonylamino)methyl]-4-oxoquinolizine-3-carboxylic acid

7-[(3-chloro-2-fluorophenyl)methyl]-1-[(methoxycarbonylamino)methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11582482) has the molecular formula C20H16ClFN2O5 and a molecular weight of 418.81 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(methoxycarbonylamino)methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-1-[(methoxycarbonylamino)methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID11582482
Molecular FormulaC20H16ClFN2O5
Molecular Weight418.81 g/mol
Exact Mass418.07
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-1-[(methoxycarbonylamino)methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESCOC(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C20H16ClFN2O5/c1-29-20(28)23-9-13-8-14(19(26)27)18(25)24-10-11(5-6-16(13)24)7-12-3-2-4-15(21)17(12)22/h2-6,8,10H,7,9H2,1H3,(H,23,28)(H,26,27)
InChIKeyZWBWJMGTAWLLBA-UHFFFAOYSA-N
XLogP3.24
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(methoxycarbonylamino)methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(methoxycarbonylamino)methyl]-4-oxoquinolizine-3-carboxylic acid (CID 11582482) is 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(methoxycarbonylamino)methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(methoxycarbonylamino)methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(methoxycarbonylamino)methyl]-4-oxoquinolizine-3-carboxylic acid is COC(=O)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(methoxycarbonylamino)methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is ZWBWJMGTAWLLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O5/c1-29-20(28)23-9-13-8-14(19(26)27)18(25)24-10-11(5-6-16(13)24)7-12-3-2-4-15(21)17(12)22/h2-6,8,10H,7,9H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(methoxycarbonylamino)methyl]-4-oxoquinolizine-3-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-1-[(methoxycarbonylamino)methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 418.81 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[(methoxycarbonylamino)methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11582482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).