[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

C24H23FN4O2 — CID 90412585

IUPAC[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)c1
InChIInChI=1S/C24H23FN4O2/c1-15-3-6-19(23-26-9-2-10-27-23)20(11-15)24(30)29-18-5-7-21(29)16(12-18)14-31-22-8-4-17(25)13-28-22/h2-4,6,8-11,13,16,18,21H,5,7,12,14H2,1H3
InChIKeyWKSFERSMQSQZQP-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.06
Rot. Bonds5

About [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone

[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 90412585) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

Compound Name[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
PubChem CID90412585
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
SMILESCc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)c1
InChIInChI=1S/C24H23FN4O2/c1-15-3-6-19(23-26-9-2-10-27-23)20(11-15)24(30)29-18-5-7-21(29)16(12-18)14-31-22-8-4-17(25)13-28-22/h2-4,6,8-11,13,16,18,21H,5,7,12,14H2,1H3
InChIKeyWKSFERSMQSQZQP-UHFFFAOYSA-N
XLogP4.06
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The IUPAC name of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone (CID 90412585) is [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone.
What is the SMILES notation for [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The canonical SMILES for [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is Cc1ccc(-c2ncccn2)c(C(=O)N2C3CCC2C(COc2ccc(F)cn2)C3)c1.
What is the InChIKey of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
The InChIKey is WKSFERSMQSQZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-15-3-6-19(23-26-9-2-10-27-23)20(11-15)24(30)29-18-5-7-21(29)16(12-18)14-31-22-8-4-17(25)13-28-22/h2-4,6,8-11,13,16,18,21H,5,7,12,14H2,1H3.
What are the key properties of [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone?
[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 418.47 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 90412585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).