3-hydroxy-1-[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one

C14H23N3O3 — CID 97405889

IUPAC3-hydroxy-1-[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one
SMILESCC(C)OCc1ncn2c1CN(C(=O)CCO)CCC2
InChIInChI=1S/C14H23N3O3/c1-11(2)20-9-12-13-8-16(14(19)4-7-18)5-3-6-17(13)10-15-12/h10-11,18H,3-9H2,1-2H3
InChIKeyXSVPIFXUPSYWCT-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.92
Rot. Bonds5

About 3-hydroxy-1-[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one

3-hydroxy-1-[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one (PubChem CID 97405889) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-hydroxy-1-[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one
PubChem CID97405889
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-hydroxy-1-[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one
SMILESCC(C)OCc1ncn2c1CN(C(=O)CCO)CCC2
InChIInChI=1S/C14H23N3O3/c1-11(2)20-9-12-13-8-16(14(19)4-7-18)5-3-6-17(13)10-15-12/h10-11,18H,3-9H2,1-2H3
InChIKeyXSVPIFXUPSYWCT-UHFFFAOYSA-N
XLogP0.92
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one?
The IUPAC name of 3-hydroxy-1-[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one (CID 97405889) is 3-hydroxy-1-[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one.
What is the SMILES notation for 3-hydroxy-1-[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one?
The canonical SMILES for 3-hydroxy-1-[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one is CC(C)OCc1ncn2c1CN(C(=O)CCO)CCC2.
What is the InChIKey of 3-hydroxy-1-[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one?
The InChIKey is XSVPIFXUPSYWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-11(2)20-9-12-13-8-16(14(19)4-7-18)5-3-6-17(13)10-15-12/h10-11,18H,3-9H2,1-2H3.
What are the key properties of 3-hydroxy-1-[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one?
3-hydroxy-1-[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one has a molecular weight of 281.36 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]propan-1-one is sourced from PubChem (CID 97405889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).