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

C20H16ClFN2O5 — CID 11538987

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-hydroxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(CO)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C20H16ClFN2O5/c21-15-3-1-2-12(18(15)22)6-11-4-5-16-13(8-23-17(26)10-25)7-14(20(28)29)19(27)24(16)9-11/h1-5,7,9,25H,6,8,10H2,(H,23,26)(H,28,29)
InChIKeyJHJDUZDNUNSLBQ-UHFFFAOYSA-N
MW418.81 g/mol
LogP1.99
Rot. Bonds6

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

7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-hydroxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid (PubChem CID 11538987) 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-[[(2-hydroxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-hydroxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid
PubChem CID11538987
Molecular FormulaC20H16ClFN2O5
Molecular Weight418.81 g/mol
Exact Mass418.07
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-hydroxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid
SMILESO=C(CO)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C20H16ClFN2O5/c21-15-3-1-2-12(18(15)22)6-11-4-5-16-13(8-23-17(26)10-25)7-14(20(28)29)19(27)24(16)9-11/h1-5,7,9,25H,6,8,10H2,(H,23,26)(H,28,29)
InChIKeyJHJDUZDNUNSLBQ-UHFFFAOYSA-N
XLogP1.99
TPSA108.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-hydroxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-hydroxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid (CID 11538987) is 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-hydroxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-hydroxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-hydroxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid is O=C(CO)NCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-hydroxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is JHJDUZDNUNSLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O5/c21-15-3-1-2-12(18(15)22)6-11-4-5-16-13(8-23-17(26)10-25)7-14(20(28)29)19(27)24(16)9-11/h1-5,7,9,25H,6,8,10H2,(H,23,26)(H,28,29).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-hydroxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid?
7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-hydroxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 418.81 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-1-[[(2-hydroxyacetyl)amino]methyl]-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 11538987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).