8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile

C13H11FN4O — CID 23729436

IUPAC8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile
SMILESN#Cc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C13H11FN4O/c14-11-3-9(5-15)4-12-13(11)19-2-1-18(12)7-10-6-16-8-17-10/h3-4,6,8H,1-2,7H2,(H,16,17)
InChIKeyNIFUYOWQCBMMKY-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.82
Rot. Bonds2

About 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile

8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile (PubChem CID 23729436) has the molecular formula C13H11FN4O and a molecular weight of 258.26 g/mol. Its IUPAC name is 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile.

Molecular Properties

Compound Name8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile
PubChem CID23729436
Molecular FormulaC13H11FN4O
Molecular Weight258.26 g/mol
Exact Mass258.09
IUPAC Name8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile
SMILESN#Cc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C13H11FN4O/c14-11-3-9(5-15)4-12-13(11)19-2-1-18(12)7-10-6-16-8-17-10/h3-4,6,8H,1-2,7H2,(H,16,17)
InChIKeyNIFUYOWQCBMMKY-UHFFFAOYSA-N
XLogP1.82
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile?
The IUPAC name of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile (CID 23729436) is 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile.
What is the SMILES notation for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile?
The canonical SMILES for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile is N#Cc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile?
The InChIKey is NIFUYOWQCBMMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O/c14-11-3-9(5-15)4-12-13(11)19-2-1-18(12)7-10-6-16-8-17-10/h3-4,6,8H,1-2,7H2,(H,16,17).
What are the key properties of 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile?
8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile has a molecular weight of 258.26 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile is sourced from PubChem (CID 23729436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).