3-[2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde

C23H22FN7O2 — CID 118020800

IUPAC3-[2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde
SMILESCc1cc(C=O)c(-n2nccn2)c(N2CCCOC2Cn2cc(-c3ccc(F)cn3)cn2)c1
InChIInChI=1S/C23H22FN7O2/c1-16-9-17(15-32)23(31-26-5-6-27-31)21(10-16)30-7-2-8-33-22(30)14-29-13-18(11-28-29)20-4-3-19(24)12-25-20/h3-6,9-13,15,22H,2,7-8,14H2,1H3
InChIKeyZNRLMGBUZUQEMK-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.04
Rot. Bonds6

About 3-[2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde

3-[2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde (PubChem CID 118020800) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-[2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name3-[2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde
PubChem CID118020800
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name3-[2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde
SMILESCc1cc(C=O)c(-n2nccn2)c(N2CCCOC2Cn2cc(-c3ccc(F)cn3)cn2)c1
InChIInChI=1S/C23H22FN7O2/c1-16-9-17(15-32)23(31-26-5-6-27-31)21(10-16)30-7-2-8-33-22(30)14-29-13-18(11-28-29)20-4-3-19(24)12-25-20/h3-6,9-13,15,22H,2,7-8,14H2,1H3
InChIKeyZNRLMGBUZUQEMK-UHFFFAOYSA-N
XLogP3.04
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde?
The IUPAC name of 3-[2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde (CID 118020800) is 3-[2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde.
What is the SMILES notation for 3-[2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde?
The canonical SMILES for 3-[2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde is Cc1cc(C=O)c(-n2nccn2)c(N2CCCOC2Cn2cc(-c3ccc(F)cn3)cn2)c1.
What is the InChIKey of 3-[2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde?
The InChIKey is ZNRLMGBUZUQEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-16-9-17(15-32)23(31-26-5-6-27-31)21(10-16)30-7-2-8-33-22(30)14-29-13-18(11-28-29)20-4-3-19(24)12-25-20/h3-6,9-13,15,22H,2,7-8,14H2,1H3.
What are the key properties of 3-[2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde?
3-[2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde has a molecular weight of 447.47 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-5-methyl-2-(triazol-2-yl)benzaldehyde is sourced from PubChem (CID 118020800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).