7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

C14H15FN8 — CID 97467136

IUPAC7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESFc1cnc(N2CCc3ncc(Cn4cncn4)n3CC2)nc1
InChIInChI=1S/C14H15FN8/c15-11-5-18-14(19-6-11)21-2-1-13-17-7-12(23(13)4-3-21)8-22-10-16-9-20-22/h5-7,9-10H,1-4,8H2
InChIKeyMSDBTCFUDSKEHW-UHFFFAOYSA-N
MW314.33 g/mol
LogP0.51
Rot. Bonds3

About 7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine

7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (PubChem CID 97467136) has the molecular formula C14H15FN8 and a molecular weight of 314.33 g/mol. Its IUPAC name is 7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.

Molecular Properties

Compound Name7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
PubChem CID97467136
Molecular FormulaC14H15FN8
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
SMILESFc1cnc(N2CCc3ncc(Cn4cncn4)n3CC2)nc1
InChIInChI=1S/C14H15FN8/c15-11-5-18-14(19-6-11)21-2-1-13-17-7-12(23(13)4-3-21)8-22-10-16-9-20-22/h5-7,9-10H,1-4,8H2
InChIKeyMSDBTCFUDSKEHW-UHFFFAOYSA-N
XLogP0.51
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The IUPAC name of 7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine (CID 97467136) is 7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine.
What is the SMILES notation for 7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The canonical SMILES for 7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is Fc1cnc(N2CCc3ncc(Cn4cncn4)n3CC2)nc1.
What is the InChIKey of 7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
The InChIKey is MSDBTCFUDSKEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN8/c15-11-5-18-14(19-6-11)21-2-1-13-17-7-12(23(13)4-3-21)8-22-10-16-9-20-22/h5-7,9-10H,1-4,8H2.
What are the key properties of 7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine?
7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine has a molecular weight of 314.33 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine is sourced from PubChem (CID 97467136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).