8-(2-hydroxyacetyl)-4,4-dimethyl-2-(3-methylbutyl)-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one

C17H26N2O3 — CID 58465617

IUPAC8-(2-hydroxyacetyl)-4,4-dimethyl-2-(3-methylbutyl)-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCC(C)CCN1CC(C)(C)Cn2cc(C(=O)CO)cc2C1=O
InChIInChI=1S/C17H26N2O3/c1-12(2)5-6-18-10-17(3,4)11-19-8-13(15(21)9-20)7-14(19)16(18)22/h7-8,12,20H,5-6,9-11H2,1-4H3
InChIKeyVTDANXDELOWXJH-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.19
Rot. Bonds5

About 8-(2-hydroxyacetyl)-4,4-dimethyl-2-(3-methylbutyl)-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one

8-(2-hydroxyacetyl)-4,4-dimethyl-2-(3-methylbutyl)-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 58465617) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 8-(2-hydroxyacetyl)-4,4-dimethyl-2-(3-methylbutyl)-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name8-(2-hydroxyacetyl)-4,4-dimethyl-2-(3-methylbutyl)-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID58465617
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name8-(2-hydroxyacetyl)-4,4-dimethyl-2-(3-methylbutyl)-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCC(C)CCN1CC(C)(C)Cn2cc(C(=O)CO)cc2C1=O
InChIInChI=1S/C17H26N2O3/c1-12(2)5-6-18-10-17(3,4)11-19-8-13(15(21)9-20)7-14(19)16(18)22/h7-8,12,20H,5-6,9-11H2,1-4H3
InChIKeyVTDANXDELOWXJH-UHFFFAOYSA-N
XLogP2.19
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2-hydroxyacetyl)-4,4-dimethyl-2-(3-methylbutyl)-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of 8-(2-hydroxyacetyl)-4,4-dimethyl-2-(3-methylbutyl)-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one (CID 58465617) is 8-(2-hydroxyacetyl)-4,4-dimethyl-2-(3-methylbutyl)-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for 8-(2-hydroxyacetyl)-4,4-dimethyl-2-(3-methylbutyl)-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for 8-(2-hydroxyacetyl)-4,4-dimethyl-2-(3-methylbutyl)-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one is CC(C)CCN1CC(C)(C)Cn2cc(C(=O)CO)cc2C1=O.
What is the InChIKey of 8-(2-hydroxyacetyl)-4,4-dimethyl-2-(3-methylbutyl)-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is VTDANXDELOWXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12(2)5-6-18-10-17(3,4)11-19-8-13(15(21)9-20)7-14(19)16(18)22/h7-8,12,20H,5-6,9-11H2,1-4H3.
What are the key properties of 8-(2-hydroxyacetyl)-4,4-dimethyl-2-(3-methylbutyl)-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one?
8-(2-hydroxyacetyl)-4,4-dimethyl-2-(3-methylbutyl)-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 306.41 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-hydroxyacetyl)-4,4-dimethyl-2-(3-methylbutyl)-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 58465617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).