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

C23H26N2O2 — CID 93231955

IUPAC(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc(CN2CCCn3cccc3[C@@H]2c2ccccc2)c(OC)c1
InChIInChI=1S/C23H26N2O2/c1-26-20-12-11-19(22(16-20)27-2)17-25-15-7-14-24-13-6-10-21(24)23(25)18-8-4-3-5-9-18/h3-6,8-13,16,23H,7,14-15,17H2,1-2H3/t23-/m0/s1
InChIKeyUXBJZGLGOORRKO-QHCPKHFHSA-N
MW362.47 g/mol
LogP4.50
Rot. Bonds5

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

(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93231955) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93231955
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc(CN2CCCn3cccc3[C@@H]2c2ccccc2)c(OC)c1
InChIInChI=1S/C23H26N2O2/c1-26-20-12-11-19(22(16-20)27-2)17-25-15-7-14-24-13-6-10-21(24)23(25)18-8-4-3-5-9-18/h3-6,8-13,16,23H,7,14-15,17H2,1-2H3/t23-/m0/s1
InChIKeyUXBJZGLGOORRKO-QHCPKHFHSA-N
XLogP4.50
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032457
(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231885
1-(2,5-difluorophenyl)-2-[(2,4-dimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845694
2-benzyl-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845602
1-(3,5-dimethoxyphenyl)-2-[(2-ethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032379
2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032374
2-[(2-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036890
(1S)-2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231919
(1R)-2-benzyl-1-(3,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323839
(1S)-1-(3,4-dimethylphenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323816
4-chloro-2-[[1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 42845476
2-[(2,6-difluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036855

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93231955) is (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is COc1ccc(CN2CCCn3cccc3[C@@H]2c2ccccc2)c(OC)c1.
What is the InChIKey of (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is UXBJZGLGOORRKO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-26-20-12-11-19(22(16-20)27-2)17-25-15-7-14-24-13-6-10-21(24)23(25)18-8-4-3-5-9-18/h3-6,8-13,16,23H,7,14-15,17H2,1-2H3/t23-/m0/s1.
What are the key properties of (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 362.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93231955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).