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

C21H21ClN2O — CID 93231503

IUPAC2-[[(1R)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCn2cccc2[C@H]1c1ccccc1Cl
InChIInChI=1S/C21H21ClN2O/c22-18-9-3-2-8-17(18)21-19-10-5-12-23(19)13-6-14-24(21)15-16-7-1-4-11-20(16)25/h1-5,7-12,21,25H,6,13-15H2/t21-/m1/s1
InChIKeySKGQIYCYFNCTJQ-OAQYLSRUSA-N
MW352.87 g/mol
LogP4.84
Rot. Bonds3

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

2-[[(1R)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (PubChem CID 93231503) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is 2-[[(1R)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[(1R)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
PubChem CID93231503
Molecular FormulaC21H21ClN2O
Molecular Weight352.87 g/mol
Exact Mass352.13
IUPAC Name2-[[(1R)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
SMILESOc1ccccc1CN1CCCn2cccc2[C@H]1c1ccccc1Cl
InChIInChI=1S/C21H21ClN2O/c22-18-9-3-2-8-17(18)21-19-10-5-12-23(19)13-6-14-24(21)15-16-7-1-4-11-20(16)25/h1-5,7-12,21,25H,6,13-15H2/t21-/m1/s1
InChIKeySKGQIYCYFNCTJQ-OAQYLSRUSA-N
XLogP4.84
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[(1R)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol 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

2-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 46036973
2-[[(1R)-1-(2-ethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-4-methylphenol
CID 93232481
2-[[1-(furan-3-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 46032739
4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 42845455
1-(2-chlorophenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032361
(1S)-2-[(2-ethylphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231893
2-[[(1S)-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93231833
2-benzyl-1-(2-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845600
2-[[(1S)-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93323533
4-chloro-2-[[1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 42845476
1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032387
4-[[1-(2,3-difluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 42847650

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The IUPAC name of 2-[[(1R)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol (CID 93231503) is 2-[[(1R)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol.
What is the SMILES notation for 2-[[(1R)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The canonical SMILES for 2-[[(1R)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is Oc1ccccc1CN1CCCn2cccc2[C@H]1c1ccccc1Cl.
What is the InChIKey of 2-[[(1R)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
The InChIKey is SKGQIYCYFNCTJQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H21ClN2O/c22-18-9-3-2-8-17(18)21-19-10-5-12-23(19)13-6-14-24(21)15-16-7-1-4-11-20(16)25/h1-5,7-12,21,25H,6,13-15H2/t21-/m1/s1.
What are the key properties of 2-[[(1R)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol?
2-[[(1R)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol has a molecular weight of 352.87 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(2-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol is sourced from PubChem (CID 93231503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).