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

C19H22BN3O3 — CID 69219240

IUPAC3-amino-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCC1(C)OB(c2ccc3c(c2)Nc2ccc(N)cc2NC3=O)OC1(C)C
InChIInChI=1S/C19H22BN3O3/c1-18(2)19(3,4)26-20(25-18)11-5-7-13-15(9-11)22-14-8-6-12(21)10-16(14)23-17(13)24/h5-10,22H,21H2,1-4H3,(H,23,24)
InChIKeyDDUFJYVUGSILIW-UHFFFAOYSA-N
MW351.22 g/mol
LogP2.88
Rot. Bonds1

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

3-amino-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69219240) has the molecular formula C19H22BN3O3 and a molecular weight of 351.22 g/mol. Its IUPAC name is 3-amino-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-amino-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69219240
Molecular FormulaC19H22BN3O3
Molecular Weight351.22 g/mol
Exact Mass351.18
IUPAC Name3-amino-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCC1(C)OB(c2ccc3c(c2)Nc2ccc(N)cc2NC3=O)OC1(C)C
InChIInChI=1S/C19H22BN3O3/c1-18(2)19(3,4)26-20(25-18)11-5-7-13-15(9-11)22-14-8-6-12(21)10-16(14)23-17(13)24/h5-10,22H,21H2,1-4H3,(H,23,24)
InChIKeyDDUFJYVUGSILIW-UHFFFAOYSA-N
XLogP2.88
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
3-amino-9-(4-chloro-3-methoxyphenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69217022
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoxaline
CID 133060729
3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroquinazolin-4-one
CID 71241169
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzothiazin-3-one
CID 71118759
5-amino-3'-hydroxy-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 153386911
4,4-difluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoquinolin-1-one
CID 166092819
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 68989993
2-(aminomethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindole-1,3-dione
CID 152791967

Frequently Asked Questions

What is the IUPAC name of 3-amino-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-amino-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69219240) is 3-amino-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-amino-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-amino-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is CC1(C)OB(c2ccc3c(c2)Nc2ccc(N)cc2NC3=O)OC1(C)C.
What is the InChIKey of 3-amino-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is DDUFJYVUGSILIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN3O3/c1-18(2)19(3,4)26-20(25-18)11-5-7-13-15(9-11)22-14-8-6-12(21)10-16(14)23-17(13)24/h5-10,22H,21H2,1-4H3,(H,23,24).
What are the key properties of 3-amino-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
3-amino-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 351.22 g/mol, XLogP of 2.88, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-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 69219240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).