2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C24H28N2O — CID 46036794

IUPAC2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)CN1CCCn2cccc2C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H28N2O/c1-19(2)18-26-16-8-15-25-14-7-13-23(25)24(26)20-9-6-12-22(17-20)27-21-10-4-3-5-11-21/h3-7,9-14,17,19,24H,8,15-16,18H2,1-2H3
InChIKeyPFQQRVIUBXZMGS-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.73
Rot. Bonds5

About 2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46036794) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46036794
Molecular FormulaC24H28N2O
Molecular Weight360.50 g/mol
Exact Mass360.22
IUPAC Name2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)CN1CCCn2cccc2C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H28N2O/c1-19(2)18-26-16-8-15-25-14-7-13-23(25)24(26)20-9-6-12-22(17-20)27-21-10-4-3-5-11-21/h3-7,9-14,17,19,24H,8,15-16,18H2,1-2H3
InChIKeyPFQQRVIUBXZMGS-UHFFFAOYSA-N
XLogP5.73
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-methylpropyl)-1-(3-phenoxyphenyl)-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

Related Compounds

(1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323175
(1S)-2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231919
(1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231928
(1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232343
2-benzyl-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845602
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032578
(1S)-2-[(3-nitrophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231914
(1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323018
1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036734
2-[(2,6-difluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036855
(1R)-1-(3-methoxyphenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232286
(1S)-1-(3-methoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232311

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46036794) is 2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CC(C)CN1CCCn2cccc2C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is PFQQRVIUBXZMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O/c1-19(2)18-26-16-8-15-25-14-7-13-23(25)24(26)20-9-6-12-22(17-20)27-21-10-4-3-5-11-21/h3-7,9-14,17,19,24H,8,15-16,18H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 360.50 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46036794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).