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

C15H20N6O — CID 97467153

IUPAC2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
SMILESO=C(CC1CC1)N1CCc2ncc(Cn3cncn3)n2CC1
InChIInChI=1S/C15H20N6O/c22-15(7-12-1-2-12)19-4-3-14-17-8-13(21(14)6-5-19)9-20-11-16-10-18-20/h8,10-12H,1-7,9H2
InChIKeyDBMRDYSKHQXTCB-UHFFFAOYSA-N
MW300.37 g/mol
LogP0.71
Rot. Bonds4

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

2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone (PubChem CID 97467153) has the molecular formula C15H20N6O and a molecular weight of 300.37 g/mol. Its IUPAC name is 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone.

Molecular Properties

Compound Name2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
PubChem CID97467153
Molecular FormulaC15H20N6O
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Name2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
SMILESO=C(CC1CC1)N1CCc2ncc(Cn3cncn3)n2CC1
InChIInChI=1S/C15H20N6O/c22-15(7-12-1-2-12)19-4-3-14-17-8-13(21(14)6-5-19)9-20-11-16-10-18-20/h8,10-12H,1-7,9H2
InChIKeyDBMRDYSKHQXTCB-UHFFFAOYSA-N
XLogP0.71
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone?
The IUPAC name of 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone (CID 97467153) is 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone.
What is the SMILES notation for 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone?
The canonical SMILES for 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone is O=C(CC1CC1)N1CCc2ncc(Cn3cncn3)n2CC1.
What is the InChIKey of 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone?
The InChIKey is DBMRDYSKHQXTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O/c22-15(7-12-1-2-12)19-4-3-14-17-8-13(21(14)6-5-19)9-20-11-16-10-18-20/h8,10-12H,1-7,9H2.
What are the key properties of 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone?
2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone has a molecular weight of 300.37 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone is sourced from PubChem (CID 97467153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).