(4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine

C21H30BN3O2 — CID 144590073

IUPAC(4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine
SMILESC=C1/C=N\C(=C)N(Cc2ccccc2)N(C)C(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C21H30BN3O2/c1-16-13-19(22-26-20(3,4)21(5,6)27-22)24(7)25(17(2)23-14-16)15-18-11-9-8-10-12-18/h8-12,14,19H,1-2,13,15H2,3-7H3/b23-14-
InChIKeyAWIVXIRVXNPFLL-UCQKPKSFSA-N
MW367.30 g/mol
LogP3.84
Rot. Bonds3

About (4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine

(4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine (PubChem CID 144590073) has the molecular formula C21H30BN3O2 and a molecular weight of 367.30 g/mol. Its IUPAC name is (4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine.

Molecular Properties

Compound Name(4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine
PubChem CID144590073
Molecular FormulaC21H30BN3O2
Molecular Weight367.30 g/mol
Exact Mass367.24
IUPAC Name(4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine
SMILESC=C1/C=N\C(=C)N(Cc2ccccc2)N(C)C(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C21H30BN3O2/c1-16-13-19(22-26-20(3,4)21(5,6)27-22)24(7)25(17(2)23-14-16)15-18-11-9-8-10-12-18/h8-12,14,19H,1-2,13,15H2,3-7H3/b23-14-
InChIKeyAWIVXIRVXNPFLL-UCQKPKSFSA-N
XLogP3.84
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine with MolForge

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Related Compounds

1-benzyl-2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
CID 172645088
1-benzyl-4-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
CID 101485310
9-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 157247282
1-benzyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine;hydrochloride
CID 146049485
6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine
CID 123570440
(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10869050
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171967174
2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132577301
1-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
CID 11231398
1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one
CID 11806087
2-benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 58529932

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine?
The IUPAC name of (4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine (CID 144590073) is (4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine.
What is the SMILES notation for (4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine?
The canonical SMILES for (4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine is C=C1/C=N\C(=C)N(Cc2ccccc2)N(C)C(B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of (4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine?
The InChIKey is AWIVXIRVXNPFLL-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H30BN3O2/c1-16-13-19(22-26-20(3,4)21(5,6)27-22)24(7)25(17(2)23-14-16)15-18-11-9-8-10-12-18/h8-12,14,19H,1-2,13,15H2,3-7H3/b23-14-.
What are the key properties of (4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine?
(4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine has a molecular weight of 367.30 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine is sourced from PubChem (CID 144590073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).