8-(5-fluoropyrimidin-2-yl)-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

C16H17FN6 — CID 97413596

IUPAC8-(5-fluoropyrimidin-2-yl)-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESFc1cnc(N2CCCn3cnc(Cn4cccc4)c3C2)nc1
InChIInChI=1S/C16H17FN6/c17-13-8-18-16(19-9-13)22-6-3-7-23-12-20-14(15(23)11-22)10-21-4-1-2-5-21/h1-2,4-5,8-9,12H,3,6-7,10-11H2
InChIKeyVFYXZCLDFKWUTK-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.07
Rot. Bonds3

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

8-(5-fluoropyrimidin-2-yl)-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 97413596) has the molecular formula C16H17FN6 and a molecular weight of 312.35 g/mol. Its IUPAC name is 8-(5-fluoropyrimidin-2-yl)-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name8-(5-fluoropyrimidin-2-yl)-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID97413596
Molecular FormulaC16H17FN6
Molecular Weight312.35 g/mol
Exact Mass312.15
IUPAC Name8-(5-fluoropyrimidin-2-yl)-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESFc1cnc(N2CCCn3cnc(Cn4cccc4)c3C2)nc1
InChIInChI=1S/C16H17FN6/c17-13-8-18-16(19-9-13)22-6-3-7-23-12-20-14(15(23)11-22)10-21-4-1-2-5-21/h1-2,4-5,8-9,12H,3,6-7,10-11H2
InChIKeyVFYXZCLDFKWUTK-UHFFFAOYSA-N
XLogP2.07
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoropyrimidin-2-yl)-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of 8-(5-fluoropyrimidin-2-yl)-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 97413596) is 8-(5-fluoropyrimidin-2-yl)-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for 8-(5-fluoropyrimidin-2-yl)-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for 8-(5-fluoropyrimidin-2-yl)-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is Fc1cnc(N2CCCn3cnc(Cn4cccc4)c3C2)nc1.
What is the InChIKey of 8-(5-fluoropyrimidin-2-yl)-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is VFYXZCLDFKWUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6/c17-13-8-18-16(19-9-13)22-6-3-7-23-12-20-14(15(23)11-22)10-21-4-1-2-5-21/h1-2,4-5,8-9,12H,3,6-7,10-11H2.
What are the key properties of 8-(5-fluoropyrimidin-2-yl)-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
8-(5-fluoropyrimidin-2-yl)-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 312.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoropyrimidin-2-yl)-1-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97413596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).