[4-(2,6,6-trimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]boronic acid

C20H26BN3O3 — CID 66820018

IUPAC[4-(2,6,6-trimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]boronic acid
SMILESCc1nc2c(c(N3CCOc4ccc(B(O)O)cc4C3)n1)CC(C)(C)CC2
InChIInChI=1S/C20H26BN3O3/c1-13-22-17-6-7-20(2,3)11-16(17)19(23-13)24-8-9-27-18-5-4-15(21(25)26)10-14(18)12-24/h4-5,10,25-26H,6-9,11-12H2,1-3H3
InChIKeyGNWZIVVQJGIXTP-UHFFFAOYSA-N
MW367.26 g/mol
LogP1.38
Rot. Bonds2

About [4-(2,6,6-trimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]boronic acid

[4-(2,6,6-trimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]boronic acid (PubChem CID 66820018) has the molecular formula C20H26BN3O3 and a molecular weight of 367.26 g/mol. Its IUPAC name is [4-(2,6,6-trimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]boronic acid.

Molecular Properties

Compound Name[4-(2,6,6-trimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]boronic acid
PubChem CID66820018
Molecular FormulaC20H26BN3O3
Molecular Weight367.26 g/mol
Exact Mass367.21
IUPAC Name[4-(2,6,6-trimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]boronic acid
SMILESCc1nc2c(c(N3CCOc4ccc(B(O)O)cc4C3)n1)CC(C)(C)CC2
InChIInChI=1S/C20H26BN3O3/c1-13-22-17-6-7-20(2,3)11-16(17)19(23-13)24-8-9-27-18-5-4-15(21(25)26)10-14(18)12-24/h4-5,10,25-26H,6-9,11-12H2,1-3H3
InChIKeyGNWZIVVQJGIXTP-UHFFFAOYSA-N
XLogP1.38
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-Methoxyphenyl)quinazolin-4-yl]morpholine
CID 3233117
4-[3-[(2-Phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]propyl]morpholine
CID 127031322
N,N-dimethyl-3-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]propan-1-amine
CID 127031596
N,N-diethyl-3-[(2-phenyl-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]propan-1-amine
CID 127032406
N-methyl-N-(2-phenoxyethyl)-2-phenylquinazolin-4-amine
CID 124168432
4-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 56705283
4-N-[1-(2,6-dimethylphenoxy)propan-2-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
CID 56738315
4-(5,6,7,8-Tetrahydropyrido[3,4-d]pyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 56743274
[4-(2-Amino-5,6-dimethylpyrimidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]methanol
CID 72892212
4-[5-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-yl]-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 49839710
1-[4-[7-[2-(fluoromethyl)-3H-indol-6-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine
CID 59586166
4-[2-(fluoromethyl)-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-7-(2-methyl-3H-indol-6-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586260

Frequently Asked Questions

What is the IUPAC name of [4-(2,6,6-trimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]boronic acid?
The IUPAC name of [4-(2,6,6-trimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]boronic acid (CID 66820018) is [4-(2,6,6-trimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]boronic acid.
What is the SMILES notation for [4-(2,6,6-trimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]boronic acid?
The canonical SMILES for [4-(2,6,6-trimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]boronic acid is Cc1nc2c(c(N3CCOc4ccc(B(O)O)cc4C3)n1)CC(C)(C)CC2.
What is the InChIKey of [4-(2,6,6-trimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]boronic acid?
The InChIKey is GNWZIVVQJGIXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BN3O3/c1-13-22-17-6-7-20(2,3)11-16(17)19(23-13)24-8-9-27-18-5-4-15(21(25)26)10-14(18)12-24/h4-5,10,25-26H,6-9,11-12H2,1-3H3.
What are the key properties of [4-(2,6,6-trimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]boronic acid?
[4-(2,6,6-trimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]boronic acid has a molecular weight of 367.26 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6,6-trimethyl-7,8-dihydro-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]boronic acid is sourced from PubChem (CID 66820018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).