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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Related Compounds

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CID 44408030
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CID 2812864
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CID 53145292
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CID 122137909
CID 122137909
CID 23729178
CID 23729178
CID 23729198
CID 23729198
CID 23729382
CID 23729382
CID 23729384
CID 23729384
CID 23729431
CID 23729431
CID 23729432
CID 23729432
CID 23729458
CID 23729458

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).