7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile

C13H9ClFN3O2 — CID 177336430

IUPAC7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile
SMILESN#Cc1c(F)c(Cl)cc2c1N(Cc1ccon1)CCO2
InChIInChI=1S/C13H9ClFN3O2/c14-10-5-11-13(9(6-16)12(10)15)18(2-4-19-11)7-8-1-3-20-17-8/h1,3,5H,2,4,7H2
InChIKeyUPSJCUSNAKUPGM-UHFFFAOYSA-N
MW293.68 g/mol
LogP2.74
Rot. Bonds2

About 7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile

7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile (PubChem CID 177336430) has the molecular formula C13H9ClFN3O2 and a molecular weight of 293.68 g/mol. Its IUPAC name is 7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile.

Molecular Properties

Compound Name7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile
PubChem CID177336430
Molecular FormulaC13H9ClFN3O2
Molecular Weight293.68 g/mol
Exact Mass293.04
IUPAC Name7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile
SMILESN#Cc1c(F)c(Cl)cc2c1N(Cc1ccon1)CCO2
InChIInChI=1S/C13H9ClFN3O2/c14-10-5-11-13(9(6-16)12(10)15)18(2-4-19-11)7-8-1-3-20-17-8/h1,3,5H,2,4,7H2
InChIKeyUPSJCUSNAKUPGM-UHFFFAOYSA-N
XLogP2.74
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.68
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile?
The IUPAC name of 7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile (CID 177336430) is 7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile.
What is the SMILES notation for 7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile?
The canonical SMILES for 7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile is N#Cc1c(F)c(Cl)cc2c1N(Cc1ccon1)CCO2.
What is the InChIKey of 7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile?
The InChIKey is UPSJCUSNAKUPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O2/c14-10-5-11-13(9(6-16)12(10)15)18(2-4-19-11)7-8-1-3-20-17-8/h1,3,5H,2,4,7H2.
What are the key properties of 7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile?
7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile has a molecular weight of 293.68 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-4-(1,2-oxazol-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-5-carbonitrile is sourced from PubChem (CID 177336430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).