1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane

C17H21FN4O — CID 70768517

IUPAC1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane
SMILESCOc1cnc(N2CCCN(Cc3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C17H21FN4O/c1-23-16-11-19-17(20-12-16)22-8-2-7-21(9-10-22)13-14-3-5-15(18)6-4-14/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyYYJAKGLRYHHRGH-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.34
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane

1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane (PubChem CID 70768517) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane
PubChem CID70768517
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane
SMILESCOc1cnc(N2CCCN(Cc3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C17H21FN4O/c1-23-16-11-19-17(20-12-16)22-8-2-7-21(9-10-22)13-14-3-5-15(18)6-4-14/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeyYYJAKGLRYHHRGH-UHFFFAOYSA-N
XLogP2.34
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane (CID 70768517) is 1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane is COc1cnc(N2CCCN(Cc3ccc(F)cc3)CC2)nc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane?
The InChIKey is YYJAKGLRYHHRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c1-23-16-11-19-17(20-12-16)22-8-2-7-21(9-10-22)13-14-3-5-15(18)6-4-14/h3-6,11-12H,2,7-10,13H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane?
1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane has a molecular weight of 316.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-(5-methoxypyrimidin-2-yl)-1,4-diazepane is sourced from PubChem (CID 70768517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).