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

C23H30N2O3 — CID 58465611

IUPAC2-[(4-tert-butylphenyl)methyl]-8-(2-hydroxyacetyl)-4,4-dimethyl-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCC1(C)CN(Cc2ccc(C(C)(C)C)cc2)C(=O)c2cc(C(=O)CO)cn2C1
InChIInChI=1S/C23H30N2O3/c1-22(2,3)18-8-6-16(7-9-18)11-25-15-23(4,5)14-24-12-17(20(27)13-26)10-19(24)21(25)28/h6-10,12,26H,11,13-15H2,1-5H3
InChIKeyXJPPDIUGRCPTOT-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.64
Rot. Bonds4

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

2-[(4-tert-butylphenyl)methyl]-8-(2-hydroxyacetyl)-4,4-dimethyl-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 58465611) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-8-(2-hydroxyacetyl)-4,4-dimethyl-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-8-(2-hydroxyacetyl)-4,4-dimethyl-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID58465611
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name2-[(4-tert-butylphenyl)methyl]-8-(2-hydroxyacetyl)-4,4-dimethyl-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCC1(C)CN(Cc2ccc(C(C)(C)C)cc2)C(=O)c2cc(C(=O)CO)cn2C1
InChIInChI=1S/C23H30N2O3/c1-22(2,3)18-8-6-16(7-9-18)11-25-15-23(4,5)14-24-12-17(20(27)13-26)10-19(24)21(25)28/h6-10,12,26H,11,13-15H2,1-5H3
InChIKeyXJPPDIUGRCPTOT-UHFFFAOYSA-N
XLogP3.64
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-8-(2-hydroxyacetyl)-4,4-dimethyl-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-8-(2-hydroxyacetyl)-4,4-dimethyl-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one (CID 58465611) is 2-[(4-tert-butylphenyl)methyl]-8-(2-hydroxyacetyl)-4,4-dimethyl-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-8-(2-hydroxyacetyl)-4,4-dimethyl-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-8-(2-hydroxyacetyl)-4,4-dimethyl-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one is CC1(C)CN(Cc2ccc(C(C)(C)C)cc2)C(=O)c2cc(C(=O)CO)cn2C1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-8-(2-hydroxyacetyl)-4,4-dimethyl-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is XJPPDIUGRCPTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-22(2,3)18-8-6-16(7-9-18)11-25-15-23(4,5)14-24-12-17(20(27)13-26)10-19(24)21(25)28/h6-10,12,26H,11,13-15H2,1-5H3.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-8-(2-hydroxyacetyl)-4,4-dimethyl-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one?
2-[(4-tert-butylphenyl)methyl]-8-(2-hydroxyacetyl)-4,4-dimethyl-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 382.50 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-8-(2-hydroxyacetyl)-4,4-dimethyl-3,5-dihydropyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 58465611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).