5-[1-[3-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)phenyl]triazol-4-yl]-3-fluoro-2-hydroxybenzaldehyde

C22H17FN4O3 — CID 155143472

IUPAC5-[1-[3-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)phenyl]triazol-4-yl]-3-fluoro-2-hydroxybenzaldehyde
SMILESO=Cc1cc(-c2cn(-c3cccc(-c4cc5n(c4)CCOC5)c3)nn2)cc(F)c1O
InChIInChI=1S/C22H17FN4O3/c23-20-9-15(6-17(12-28)22(20)29)21-11-27(25-24-21)18-3-1-2-14(7-18)16-8-19-13-30-5-4-26(19)10-16/h1-3,6-12,29H,4-5,13H2
InChIKeyUKQOCSVLPLVQPK-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.59
Rot. Bonds4

About 5-[1-[3-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)phenyl]triazol-4-yl]-3-fluoro-2-hydroxybenzaldehyde

5-[1-[3-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)phenyl]triazol-4-yl]-3-fluoro-2-hydroxybenzaldehyde (PubChem CID 155143472) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is 5-[1-[3-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)phenyl]triazol-4-yl]-3-fluoro-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-[1-[3-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)phenyl]triazol-4-yl]-3-fluoro-2-hydroxybenzaldehyde
PubChem CID155143472
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC Name5-[1-[3-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)phenyl]triazol-4-yl]-3-fluoro-2-hydroxybenzaldehyde
SMILESO=Cc1cc(-c2cn(-c3cccc(-c4cc5n(c4)CCOC5)c3)nn2)cc(F)c1O
InChIInChI=1S/C22H17FN4O3/c23-20-9-15(6-17(12-28)22(20)29)21-11-27(25-24-21)18-3-1-2-14(7-18)16-8-19-13-30-5-4-26(19)10-16/h1-3,6-12,29H,4-5,13H2
InChIKeyUKQOCSVLPLVQPK-UHFFFAOYSA-N
XLogP3.59
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-hydroxy-5-[4-(4-pyrrolidin-1-ylphenyl)triazol-1-yl]benzaldehyde
CID 155143412
3-fluoro-2-hydroxy-5-[1-(3-pyrrolidin-1-ylphenyl)pyrazol-4-yl]benzaldehyde
CID 155143537
3-[4-(4-fluorophenyl)triazol-1-yl]phenol
CID 122501207
3-[4-(4-bromophenyl)triazol-1-yl]benzoic acid
CID 44621523
3-fluoro-2-hydroxy-5-[2-(3-pyrrolidin-1-ylphenyl)ethyl]benzaldehyde
CID 167254120
2-fluoro-6-methoxy-4-[1-(4-pyrazol-1-ylphenyl)triazol-4-yl]phenol
CID 155620421
methyl 4-[1-(3-phenylphenyl)triazol-4-yl]benzoate
CID 162659087
2-[1-[3-(morpholine-4-carbonylamino)phenyl]triazol-4-yl]pyridine-4-carboxylic acid
CID 175412831
3-[1-[4-(1,3-benzodioxol-5-yl)phenyl]triazol-4-yl]benzoic acid
CID 156834079
3-[1-(4-carboxyphenyl)triazol-4-yl]benzoic acid
CID 166434559
4-[2-fluoro-4-[4-(2-oxo-1H-quinolin-3-yl)triazol-1-yl]phenyl]morpholin-3-one
CID 130243317
1-(3,4-difluorophenyl)triazole-4-carbaldehyde
CID 66215414

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)phenyl]triazol-4-yl]-3-fluoro-2-hydroxybenzaldehyde?
The IUPAC name of 5-[1-[3-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)phenyl]triazol-4-yl]-3-fluoro-2-hydroxybenzaldehyde (CID 155143472) is 5-[1-[3-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)phenyl]triazol-4-yl]-3-fluoro-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-[1-[3-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)phenyl]triazol-4-yl]-3-fluoro-2-hydroxybenzaldehyde?
The canonical SMILES for 5-[1-[3-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)phenyl]triazol-4-yl]-3-fluoro-2-hydroxybenzaldehyde is O=Cc1cc(-c2cn(-c3cccc(-c4cc5n(c4)CCOC5)c3)nn2)cc(F)c1O.
What is the InChIKey of 5-[1-[3-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)phenyl]triazol-4-yl]-3-fluoro-2-hydroxybenzaldehyde?
The InChIKey is UKQOCSVLPLVQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3/c23-20-9-15(6-17(12-28)22(20)29)21-11-27(25-24-21)18-3-1-2-14(7-18)16-8-19-13-30-5-4-26(19)10-16/h1-3,6-12,29H,4-5,13H2.
What are the key properties of 5-[1-[3-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)phenyl]triazol-4-yl]-3-fluoro-2-hydroxybenzaldehyde?
5-[1-[3-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)phenyl]triazol-4-yl]-3-fluoro-2-hydroxybenzaldehyde has a molecular weight of 404.40 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl)phenyl]triazol-4-yl]-3-fluoro-2-hydroxybenzaldehyde is sourced from PubChem (CID 155143472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).