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

C39H32Cl2F2N2O8 — CID 159792926

IUPAC7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylic acid;methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate
SMILESCOCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.COCc1cc(C(=O)OC)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C20H17ClFNO4.C19H15ClFNO4/c1-26-11-14-9-15(20(25)27-2)19(24)23-10-12(6-7-17(14)23)8-13-4-3-5-16(21)18(13)22;1-26-10-13-8-14(19(24)25)18(23)22-9-11(5-6-16(13)22)7-12-3-2-4-15(20)17(12)21/h3-7,9-10H,8,11H2,1-2H3;2-6,8-9H,7,10H2,1H3,(H,24,25)
InChIKeyNIULHJCCXAGHMA-UHFFFAOYSA-N
MW765.59 g/mol
LogP7.14
Rot. Bonds10

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

7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylic acid;methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate (PubChem CID 159792926) has the molecular formula C39H32Cl2F2N2O8 and a molecular weight of 765.59 g/mol. Its IUPAC name is 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylic acid;methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Name7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylic acid;methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate
PubChem CID159792926
Molecular FormulaC39H32Cl2F2N2O8
Molecular Weight765.59 g/mol
Exact Mass764.15
IUPAC Name7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylic acid;methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate
SMILESCOCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.COCc1cc(C(=O)OC)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C20H17ClFNO4.C19H15ClFNO4/c1-26-11-14-9-15(20(25)27-2)19(24)23-10-12(6-7-17(14)23)8-13-4-3-5-16(21)18(13)22;1-26-10-13-8-14(19(24)25)18(23)22-9-11(5-6-16(13)22)7-12-3-2-4-15(20)17(12)21/h3-7,9-10H,8,11H2,1-2H3;2-6,8-9H,7,10H2,1H3,(H,24,25)
InChIKeyNIULHJCCXAGHMA-UHFFFAOYSA-N
XLogP7.14
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.59
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-[(propanoylamino)methyl]quinolizine-3-carboxylic acid
CID 11697366
7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1-(sulfamoylmethyl)quinolizine-3-carboxylic acid
CID 58626768
7-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-4-oxoquinolizine-3-carboxylic acid
CID 11574635
1-(1-amino-2-oxo-2-phenylethyl)-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizine-3-carboxylic acid
CID 87546116
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate
CID 161118008
N-[[7-[(3-chloro-2-fluorophenyl)methyl]-4-oxoquinolizin-1-yl]methyl]acetamide
CID 143203388
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxypentan-3-yl)-4-oxoquinoline-3-carboxylic acid
CID 118163153
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 5277064
tert-butyl 7-[2-(3-chloro-2-fluorophenyl)ethyl]-3-methyl-4-oxoquinolizine-1-carboxylate
CID 143203412
2-[(3-chloro-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 102855411
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 160694766
6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 70807615

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylic acid;methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate?
The IUPAC name of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylic acid;methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate (CID 159792926) is 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylic acid;methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylic acid;methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylic acid;methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate is COCc1cc(C(=O)O)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.COCc1cc(C(=O)OC)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylic acid;methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate?
The InChIKey is NIULHJCCXAGHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO4.C19H15ClFNO4/c1-26-11-14-9-15(20(25)27-2)19(24)23-10-12(6-7-17(14)23)8-13-4-3-5-16(21)18(13)22;1-26-10-13-8-14(19(24)25)18(23)22-9-11(5-6-16(13)22)7-12-3-2-4-15(20)17(12)21/h3-7,9-10H,8,11H2,1-2H3;2-6,8-9H,7,10H2,1H3,(H,24,25).
What are the key properties of 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylic acid;methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate?
7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylic acid;methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate has a molecular weight of 765.59 g/mol, XLogP of 7.14, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylic acid;methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 159792926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).