2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde

C14H14FN3O2 — CID 123205710

IUPAC2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde
SMILESO=CCc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C14H14FN3O2/c15-12-5-10(1-3-19)6-13-14(12)20-4-2-18(13)8-11-7-16-9-17-11/h3,5-7,9H,1-2,4,8H2,(H,16,17)
InChIKeyGNIYIHHXIJVGEN-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.69
Rot. Bonds4

About 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde

2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde (PubChem CID 123205710) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde
PubChem CID123205710
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde
SMILESO=CCc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C14H14FN3O2/c15-12-5-10(1-3-19)6-13-14(12)20-4-2-18(13)8-11-7-16-9-17-11/h3,5-7,9H,1-2,4,8H2,(H,16,17)
InChIKeyGNIYIHHXIJVGEN-UHFFFAOYSA-N
XLogP1.69
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134807121
3-(anilinomethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134808198
N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(phenoxymethyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134809181
N-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-3-(4-phenylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134809501
N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide
CID 23729178
8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carboximidamide
CID 23729198
4-(1H-imidazol-5-ylmethyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazine
CID 23729382
6-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
CID 23729384
8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
CID 23729431
8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-6-carbonitrile
CID 23729436
4-(1H-imidazol-5-ylmethyl)-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-amine
CID 59261079
6-(6-fluoro-3-pyridinyl)-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
CID 59261155

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde?
The IUPAC name of 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde (CID 123205710) is 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde.
What is the SMILES notation for 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde?
The canonical SMILES for 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde is O=CCc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde?
The InChIKey is GNIYIHHXIJVGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c15-12-5-10(1-3-19)6-13-14(12)20-4-2-18(13)8-11-7-16-9-17-11/h3,5-7,9H,1-2,4,8H2,(H,16,17).
What are the key properties of 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde?
2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde has a molecular weight of 275.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde is sourced from PubChem (CID 123205710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).