methyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetate

C18H14ClFN2O4 — CID 168942058

IUPACmethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetate
SMILESCOC(=O)CN(C)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2n1
InChIInChI=1S/C18H14ClFN2O4/c1-22(9-17(24)25-2)15-6-5-12-13(8-16(23)26-18(12)21-15)11-4-3-10(20)7-14(11)19/h3-8H,9H2,1-2H3
InChIKeyBCMRHFHHAWSSBD-UHFFFAOYSA-N
MW376.77 g/mol
LogP3.26
Rot. Bonds4

About methyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetate

methyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetate (PubChem CID 168942058) has the molecular formula C18H14ClFN2O4 and a molecular weight of 376.77 g/mol. Its IUPAC name is methyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetate
PubChem CID168942058
Molecular FormulaC18H14ClFN2O4
Molecular Weight376.77 g/mol
Exact Mass376.06
IUPAC Namemethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetate
SMILESCOC(=O)CN(C)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2n1
InChIInChI=1S/C18H14ClFN2O4/c1-22(9-17(24)25-2)15-6-5-12-13(8-16(23)26-18(12)21-15)11-4-3-10(20)7-14(11)19/h3-8H,9H2,1-2H3
InChIKeyBCMRHFHHAWSSBD-UHFFFAOYSA-N
XLogP3.26
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetate?
The IUPAC name of methyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetate (CID 168942058) is methyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetate is COC(=O)CN(C)c1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2n1.
What is the InChIKey of methyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetate?
The InChIKey is BCMRHFHHAWSSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O4/c1-22(9-17(24)25-2)15-6-5-12-13(8-16(23)26-18(12)21-15)11-4-3-10(20)7-14(11)19/h3-8H,9H2,1-2H3.
What are the key properties of methyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetate?
methyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetate has a molecular weight of 376.77 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]-methylamino]acetate is sourced from PubChem (CID 168942058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).