methyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid

C26H33BN6O3 — CID 174090770

IUPACmethyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid
SMILESCB(O)N1C2COCC1CC(N1CCCOc3cc(-c4ccc(-c5cnn(C)c5)cc4C)nnc31)C2
InChIInChI=1S/C26H33BN6O3/c1-17-9-18(19-13-28-31(3)14-19)5-6-23(17)24-12-25-26(30-29-24)32(7-4-8-36-25)20-10-21-15-35-16-22(11-20)33(21)27(2)34/h5-6,9,12-14,20-22,34H,4,7-8,10-11,15-16H2,1-3H3
InChIKeyVGSMRUCQQJLNFT-UHFFFAOYSA-N
MW488.40 g/mol
LogP2.78
Rot. Bonds4

About methyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid

methyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid (PubChem CID 174090770) has the molecular formula C26H33BN6O3 and a molecular weight of 488.40 g/mol. Its IUPAC name is methyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid
PubChem CID174090770
Molecular FormulaC26H33BN6O3
Molecular Weight488.40 g/mol
Exact Mass488.27
IUPAC Namemethyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid
SMILESCB(O)N1C2COCC1CC(N1CCCOc3cc(-c4ccc(-c5cnn(C)c5)cc4C)nnc31)C2
InChIInChI=1S/C26H33BN6O3/c1-17-9-18(19-13-28-31(3)14-19)5-6-23(17)24-12-25-26(30-29-24)32(7-4-8-36-25)20-10-21-15-35-16-22(11-20)33(21)27(2)34/h5-6,9,12-14,20-22,34H,4,7-8,10-11,15-16H2,1-3H3
InChIKeyVGSMRUCQQJLNFT-UHFFFAOYSA-N
XLogP2.78
TPSA88.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid?
The IUPAC name of methyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid (CID 174090770) is methyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid.
What is the SMILES notation for methyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid?
The canonical SMILES for methyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid is CB(O)N1C2COCC1CC(N1CCCOc3cc(-c4ccc(-c5cnn(C)c5)cc4C)nnc31)C2.
What is the InChIKey of methyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid?
The InChIKey is VGSMRUCQQJLNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33BN6O3/c1-17-9-18(19-13-28-31(3)14-19)5-6-23(17)24-12-25-26(30-29-24)32(7-4-8-36-25)20-10-21-15-35-16-22(11-20)33(21)27(2)34/h5-6,9,12-14,20-22,34H,4,7-8,10-11,15-16H2,1-3H3.
What are the key properties of methyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid?
methyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid has a molecular weight of 488.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid is sourced from PubChem (CID 174090770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).