3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol

C23H26N2O — CID 42847599

IUPAC3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol
SMILESCc1cccc(C)c1CN1CCCn2cccc2C1c1cccc(O)c1
InChIInChI=1S/C23H26N2O/c1-17-7-3-8-18(2)21(17)16-25-14-6-13-24-12-5-11-22(24)23(25)19-9-4-10-20(26)15-19/h3-5,7-12,15,23,26H,6,13-14,16H2,1-2H3
InChIKeyQZFKDRUGGGZQQN-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.81
Rot. Bonds3

About 3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol

3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol (PubChem CID 42847599) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol.

Molecular Properties

Compound Name3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol
PubChem CID42847599
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol
SMILESCc1cccc(C)c1CN1CCCn2cccc2C1c1cccc(O)c1
InChIInChI=1S/C23H26N2O/c1-17-7-3-8-18(2)21(17)16-25-14-6-13-24-12-5-11-22(24)23(25)19-9-4-10-20(26)15-19/h3-5,7-12,15,23,26H,6,13-14,16H2,1-2H3
InChIKeyQZFKDRUGGGZQQN-UHFFFAOYSA-N
XLogP4.81
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-difluorophenyl)-2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42847649
1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032408
2-[(2,6-difluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036855
2-[(2,6-difluorophenyl)methyl]-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036714
(1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93322989
2-[[1-(3,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
CID 46036949
(1R)-1-(3-methoxyphenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232286
2-[[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93323533
2-[(3,5-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032768
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-[[1-(3-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-6-methoxyphenol
CID 42845586

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol?
The IUPAC name of 3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol (CID 42847599) is 3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol.
What is the SMILES notation for 3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol?
The canonical SMILES for 3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol is Cc1cccc(C)c1CN1CCCn2cccc2C1c1cccc(O)c1.
What is the InChIKey of 3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol?
The InChIKey is QZFKDRUGGGZQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-17-7-3-8-18(2)21(17)16-25-14-6-13-24-12-5-11-22(24)23(25)19-9-4-10-20(26)15-19/h3-5,7-12,15,23,26H,6,13-14,16H2,1-2H3.
What are the key properties of 3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol?
3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol has a molecular weight of 346.47 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,6-dimethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]phenol is sourced from PubChem (CID 42847599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).