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

C13H18N6O2 — CID 97390227

IUPAC2-methoxy-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
SMILESCOCC(=O)N1CCc2ncc(Cn3cncn3)n2CC1
InChIInChI=1S/C13H18N6O2/c1-21-8-13(20)17-3-2-12-15-6-11(19(12)5-4-17)7-18-10-14-9-16-18/h6,9-10H,2-5,7-8H2,1H3
InChIKeyMJCYAGQDGNWJNW-UHFFFAOYSA-N
MW290.33 g/mol
LogP-0.45
Rot. Bonds4

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

2-methoxy-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone (PubChem CID 97390227) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-methoxy-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-methoxy-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
PubChem CID97390227
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name2-methoxy-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone
SMILESCOCC(=O)N1CCc2ncc(Cn3cncn3)n2CC1
InChIInChI=1S/C13H18N6O2/c1-21-8-13(20)17-3-2-12-15-6-11(19(12)5-4-17)7-18-10-14-9-16-18/h6,9-10H,2-5,7-8H2,1H3
InChIKeyMJCYAGQDGNWJNW-UHFFFAOYSA-N
XLogP-0.45
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-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-methoxy-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone (CID 97390227) is 2-methoxy-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-methoxy-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-methoxy-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone is COCC(=O)N1CCc2ncc(Cn3cncn3)n2CC1.
What is the InChIKey of 2-methoxy-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 MJCYAGQDGNWJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-21-8-13(20)17-3-2-12-15-6-11(19(12)5-4-17)7-18-10-14-9-16-18/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of 2-methoxy-1-[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]ethanone?
2-methoxy-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 290.33 g/mol, XLogP of -0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-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 97390227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).