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

C20H17ClFNO4 — CID 58626754

IUPACmethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate
SMILESCOCc1cc(C(=O)OC)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C20H17ClFNO4/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/h3-7,9-10H,8,11H2,1-2H3
InChIKeyNUGYFCVASBBKBE-UHFFFAOYSA-N
MW389.81 g/mol
LogP3.62
Rot. Bonds5

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

methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate (PubChem CID 58626754) has the molecular formula C20H17ClFNO4 and a molecular weight of 389.81 g/mol. Its IUPAC name is methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate
PubChem CID58626754
Molecular FormulaC20H17ClFNO4
Molecular Weight389.81 g/mol
Exact Mass389.08
IUPAC Namemethyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate
SMILESCOCc1cc(C(=O)OC)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12
InChIInChI=1S/C20H17ClFNO4/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/h3-7,9-10H,8,11H2,1-2H3
InChIKeyNUGYFCVASBBKBE-UHFFFAOYSA-N
XLogP3.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate?
The IUPAC name of methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate (CID 58626754) is methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate is COCc1cc(C(=O)OC)c(=O)n2cc(Cc3cccc(Cl)c3F)ccc12.
What is the InChIKey of methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate?
The InChIKey is NUGYFCVASBBKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO4/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/h3-7,9-10H,8,11H2,1-2H3.
What are the key properties of methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate?
methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate has a molecular weight of 389.81 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(3-chloro-2-fluorophenyl)methyl]-1-(methoxymethyl)-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 58626754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).