4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol

C21H23N3O — CID 91587828

IUPAC4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
SMILESCC(C)(C)c1ccc(C2Nc3ccccc3Nc3c[nH]c(O)c32)cc1
InChIInChI=1S/C21H23N3O/c1-21(2,3)14-10-8-13(9-11-14)19-18-17(12-22-20(18)25)23-15-6-4-5-7-16(15)24-19/h4-12,19,22-25H,1-3H3
InChIKeySXYJXSLQJFRVSE-UHFFFAOYSA-N
MW333.44 g/mol
LogP5.28
Rot. Bonds1

About 4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol

4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol (PubChem CID 91587828) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
PubChem CID91587828
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
SMILESCC(C)(C)c1ccc(C2Nc3ccccc3Nc3c[nH]c(O)c32)cc1
InChIInChI=1S/C21H23N3O/c1-21(2,3)14-10-8-13(9-11-14)19-18-17(12-22-20(18)25)23-15-6-4-5-7-16(15)24-19/h4-12,19,22-25H,1-3H3
InChIKeySXYJXSLQJFRVSE-UHFFFAOYSA-N
XLogP5.28
TPSA60.08 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.44
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol 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

4-(4-iodophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
CID 91578124
4-(4-tert-butyl-2-chlorophenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
CID 91445126
4-[4-(2-adamantyloxy)phenyl]-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
CID 91193990
4-(2,4-diethoxyphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol
CID 91453367
(6R,9S)-9-(4-tert-butylphenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41043019
methyl 4-[(6R,9S)-9-(4-tert-butylphenyl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 40909675
4-tert-butylphenol;10H-phenothiazine
CID 175126036
9-(4-tert-butylphenyl)-6-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065069
4-(4-tert-butylphenyl)cyclohexan-1-ol
CID 116963195
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062978
4-(2,3-dihydro-1H-benzimidazol-2-yl)benzene-1,2-diol
CID 134822157
(6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 41172990

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The IUPAC name of 4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol (CID 91587828) is 4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The canonical SMILES for 4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol is CC(C)(C)c1ccc(C2Nc3ccccc3Nc3c[nH]c(O)c32)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
The InChIKey is SXYJXSLQJFRVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-21(2,3)14-10-8-13(9-11-14)19-18-17(12-22-20(18)25)23-15-6-4-5-7-16(15)24-19/h4-12,19,22-25H,1-3H3.
What are the key properties of 4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol?
4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol has a molecular weight of 333.44 g/mol, XLogP of 5.28, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2,4,5,10-tetrahydropyrrolo[3,4-c][1,5]benzodiazepin-3-ol is sourced from PubChem (CID 91587828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).