3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C23H29BN2O4 — CID 69217001

IUPAC3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCC(C)(CO)c1ccc2c(c1)NC(=O)c1ccc(B3OC(C)(C)C(C)(C)O3)cc1N2
InChIInChI=1S/C23H29BN2O4/c1-21(2,13-27)14-7-10-17-19(11-14)26-20(28)16-9-8-15(12-18(16)25-17)24-29-22(3,4)23(5,6)30-24/h7-12,25,27H,13H2,1-6H3,(H,26,28)
InChIKeyZIGIVBHZBBSYGS-UHFFFAOYSA-N
MW408.31 g/mol
LogP3.57
Rot. Bonds3

About 3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69217001) has the molecular formula C23H29BN2O4 and a molecular weight of 408.31 g/mol. Its IUPAC name is 3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69217001
Molecular FormulaC23H29BN2O4
Molecular Weight408.31 g/mol
Exact Mass408.22
IUPAC Name3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCC(C)(CO)c1ccc2c(c1)NC(=O)c1ccc(B3OC(C)(C)C(C)(C)O3)cc1N2
InChIInChI=1S/C23H29BN2O4/c1-21(2,13-27)14-7-10-17-19(11-14)26-20(28)16-9-8-15(12-18(16)25-17)24-29-22(3,4)23(5,6)30-24/h7-12,25,27H,13H2,1-6H3,(H,26,28)
InChIKeyZIGIVBHZBBSYGS-UHFFFAOYSA-N
XLogP3.57
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one 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

3-amino-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69219240
methyl 3-[6-oxo-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propanoate
CID 69218878
3-[2-(4-morpholin-4-ylphenoxy)ethyl]-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 59003065
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoxaline
CID 133060729
2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid
CID 69219483
3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroquinazolin-4-one
CID 71241169
7-(1-hydroxy-2-methylpropan-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 117312766
2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one
CID 71118759
[2-(1,1-difluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 162611613
4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one
CID 166092819
2-(aminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione
CID 152791967
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 68989993

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69217001) is 3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is CC(C)(CO)c1ccc2c(c1)NC(=O)c1ccc(B3OC(C)(C)C(C)(C)O3)cc1N2.
What is the InChIKey of 3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is ZIGIVBHZBBSYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BN2O4/c1-21(2,13-27)14-7-10-17-19(11-14)26-20(28)16-9-8-15(12-18(16)25-17)24-29-22(3,4)23(5,6)30-24/h7-12,25,27H,13H2,1-6H3,(H,26,28).
What are the key properties of 3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 408.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-methylpropan-2-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69217001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).