(1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C28H28N2O — CID 93232343

IUPAC(1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cccc([C@@H]2c3cccn3CCCN2Cc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C28H28N2O/c1-22-9-5-11-24(19-22)28-27-15-7-16-29(27)17-8-18-30(28)21-23-10-6-14-26(20-23)31-25-12-3-2-4-13-25/h2-7,9-16,19-20,28H,8,17-18,21H2,1H3/t28-/m1/s1
InChIKeyYZJRAQJEPJBCPI-MUUNZHRXSA-N
MW408.55 g/mol
LogP6.58
Rot. Bonds5

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

(1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93232343) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is (1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93232343
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC Name(1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCc1cccc([C@@H]2c3cccn3CCCN2Cc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C28H28N2O/c1-22-9-5-11-24(19-22)28-27-15-7-16-29(27)17-8-18-30(28)21-23-10-6-14-26(20-23)31-25-12-3-2-4-13-25/h2-7,9-16,19-20,28H,8,17-18,21H2,1H3/t28-/m1/s1
InChIKeyYZJRAQJEPJBCPI-MUUNZHRXSA-N
XLogP6.58
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(3-methoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232311
2-[(3,5-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032768
(1S)-2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231919
2-benzyl-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845602
(1S)-2-[(3-nitrophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231914
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032578
1-(2-fluorophenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032547
1-(3,5-dimethoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032378
2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036794
(1S)-2-[(2-fluorophenyl)methyl]-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231928
(1R)-1-(3-methoxyphenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232286
(1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93322989

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93232343) is (1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is Cc1cccc([C@@H]2c3cccn3CCCN2Cc2cccc(Oc3ccccc3)c2)c1.
What is the InChIKey of (1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is YZJRAQJEPJBCPI-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H28N2O/c1-22-9-5-11-24(19-22)28-27-15-7-16-29(27)17-8-18-30(28)21-23-10-6-14-26(20-23)31-25-12-3-2-4-13-25/h2-7,9-16,19-20,28H,8,17-18,21H2,1H3/t28-/m1/s1.
What are the key properties of (1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 408.55 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93232343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).