4-[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile

C20H18ClFN4O3 — CID 77272726

IUPAC4-[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile
SMILESCC1CN(c2c(CO)nc3c(-c4ccc(C#N)c(F)c4)noc3c2Cl)CC(C)O1
InChIInChI=1S/C20H18ClFN4O3/c1-10-7-26(8-11(2)28-10)19-15(9-27)24-18-17(25-29-20(18)16(19)21)12-3-4-13(6-23)14(22)5-12/h3-5,10-11,27H,7-9H2,1-2H3
InChIKeyGKMMOLYYYQFCIF-UHFFFAOYSA-N
MW416.84 g/mol
LogP3.66
Rot. Bonds3

About 4-[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile

4-[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile (PubChem CID 77272726) has the molecular formula C20H18ClFN4O3 and a molecular weight of 416.84 g/mol. Its IUPAC name is 4-[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile
PubChem CID77272726
Molecular FormulaC20H18ClFN4O3
Molecular Weight416.84 g/mol
Exact Mass416.11
IUPAC Name4-[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile
SMILESCC1CN(c2c(CO)nc3c(-c4ccc(C#N)c(F)c4)noc3c2Cl)CC(C)O1
InChIInChI=1S/C20H18ClFN4O3/c1-10-7-26(8-11(2)28-10)19-15(9-27)24-18-17(25-29-20(18)16(19)21)12-3-4-13(6-23)14(22)5-12/h3-5,10-11,27H,7-9H2,1-2H3
InChIKeyGKMMOLYYYQFCIF-UHFFFAOYSA-N
XLogP3.66
TPSA95.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile (CID 77272726) is 4-[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile is CC1CN(c2c(CO)nc3c(-c4ccc(C#N)c(F)c4)noc3c2Cl)CC(C)O1.
What is the InChIKey of 4-[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile?
The InChIKey is GKMMOLYYYQFCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O3/c1-10-7-26(8-11(2)28-10)19-15(9-27)24-18-17(25-29-20(18)16(19)21)12-3-4-13(6-23)14(22)5-12/h3-5,10-11,27H,7-9H2,1-2H3.
What are the key properties of 4-[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile?
4-[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile has a molecular weight of 416.84 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 77272726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).