(1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C23H26N2 — CID 93322989

IUPAC(1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cc(C)cc(CN2CCCn3cccc3[C@@H]2c2ccccc2)c1
InChIInChI=1S/C23H26N2/c1-18-14-19(2)16-20(15-18)17-25-13-7-12-24-11-6-10-22(24)23(25)21-8-4-3-5-9-21/h3-6,8-11,14-16,23H,7,12-13,17H2,1-2H3/t23-/m0/s1
InChIKeyXHOADLLXBRMAEW-QHCPKHFHSA-N
MW330.48 g/mol
LogP5.10
Rot. Bonds3

About (1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

(1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93322989) has the molecular formula C23H26N2 and a molecular weight of 330.48 g/mol. Its IUPAC name is (1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93322989
Molecular FormulaC23H26N2
Molecular Weight330.48 g/mol
Exact Mass330.21
IUPAC Name(1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cc(C)cc(CN2CCCn3cccc3[C@@H]2c2ccccc2)c1
InChIInChI=1S/C23H26N2/c1-18-14-19(2)16-20(15-18)17-25-13-7-12-24-11-6-10-22(24)23(25)21-8-4-3-5-9-21/h3-6,8-11,14-16,23H,7,12-13,17H2,1-2H3/t23-/m0/s1
InChIKeyXHOADLLXBRMAEW-QHCPKHFHSA-N
XLogP5.10
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232104
2-benzyl-1-(2-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845600
1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032408
2-[(3,5-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032768
(1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232343
2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032623
2-benzyl-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845602
(1S)-1-(3-methoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232311
2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032374
(1R)-1-(3-methoxyphenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232286
1-(3,5-dimethoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032378
(1R)-2-benzyl-1-(3,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323839

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93322989) is (1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is Cc1cc(C)cc(CN2CCCn3cccc3[C@@H]2c2ccccc2)c1.
What is the InChIKey of (1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is XHOADLLXBRMAEW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26N2/c1-18-14-19(2)16-20(15-18)17-25-13-7-12-24-11-6-10-22(24)23(25)21-8-4-3-5-9-21/h3-6,8-11,14-16,23H,7,12-13,17H2,1-2H3/t23-/m0/s1.
What are the key properties of (1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 330.48 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93322989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).