(1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C23H28N2O — CID 93323385

IUPAC(1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)(C)c1ccc([C@@H]2c3cccn3CCCN2Cc2ccco2)cc1
InChIInChI=1S/C23H28N2O/c1-23(2,3)19-11-9-18(10-12-19)22-21-8-4-13-24(21)14-6-15-25(22)17-20-7-5-16-26-20/h4-5,7-13,16,22H,6,14-15,17H2,1-3H3/t22-/m1/s1
InChIKeyMEEKQJFIJKSKAM-JOCHJYFZSA-N
MW348.49 g/mol
LogP5.37
Rot. Bonds3

About (1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

(1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93323385) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is (1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93323385
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name(1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)(C)c1ccc([C@@H]2c3cccn3CCCN2Cc2ccco2)cc1
InChIInChI=1S/C23H28N2O/c1-23(2,3)19-11-9-18(10-12-19)22-21-8-4-13-24(21)14-6-15-25(22)17-20-7-5-16-26-20/h4-5,7-13,16,22H,6,14-15,17H2,1-3H3/t22-/m1/s1
InChIKeyMEEKQJFIJKSKAM-JOCHJYFZSA-N
XLogP5.37
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93323385) is (1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CC(C)(C)c1ccc([C@@H]2c3cccn3CCCN2Cc2ccco2)cc1.
What is the InChIKey of (1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is MEEKQJFIJKSKAM-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H28N2O/c1-23(2,3)19-11-9-18(10-12-19)22-21-8-4-13-24(21)14-6-15-25(22)17-20-7-5-16-26-20/h4-5,7-13,16,22H,6,14-15,17H2,1-3H3/t22-/m1/s1.
What are the key properties of (1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 348.49 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-tert-butylphenyl)-2-(furan-2-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93323385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).