methyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate

C18H21BrN2O2 — CID 145197319

IUPACmethyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate
SMILESCOC(=O)Cc1c(C)c2c3c(cc(C4CC4)n3CCN2C)c1Br
InChIInChI=1S/C18H21BrN2O2/c1-10-12(9-15(22)23-3)16(19)13-8-14(11-4-5-11)21-7-6-20(2)17(10)18(13)21/h8,11H,4-7,9H2,1-3H3
InChIKeyVNJIXQNVMVCHPN-UHFFFAOYSA-N
MW377.28 g/mol
LogP3.75
Rot. Bonds3

About methyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate

methyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate (PubChem CID 145197319) has the molecular formula C18H21BrN2O2 and a molecular weight of 377.28 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate
PubChem CID145197319
Molecular FormulaC18H21BrN2O2
Molecular Weight377.28 g/mol
Exact Mass376.08
IUPAC Namemethyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate
SMILESCOC(=O)Cc1c(C)c2c3c(cc(C4CC4)n3CCN2C)c1Br
InChIInChI=1S/C18H21BrN2O2/c1-10-12(9-15(22)23-3)16(19)13-8-14(11-4-5-11)21-7-6-20(2)17(10)18(13)21/h8,11H,4-7,9H2,1-3H3
InChIKeyVNJIXQNVMVCHPN-UHFFFAOYSA-N
XLogP3.75
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate with MolForge

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Related Compounds

methyl 2-[2-cyclopropyl-7,9-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
CID 145197093
methyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
CID 134407248
methyl 2-[9-(2-methoxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate;2-methylpropan-2-ol
CID 145197086
ethane;ethene;methyl 2-[2,5,7-trimethyl-9-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
CID 145197174
methyl 2-(3-bromo-2,6-dimethylphenyl)acetate
CID 67498507
methyl 2-(2-bromo-6-ethyl-4-methylphenyl)acetate
CID 58892842
methyl 2-[9-[5-(hydroxymethyl)pyrimidin-2-yl]-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
CID 134407235
methyl 2-(5-cyclopropyl-3-methylpyrazol-1-yl)acetate
CID 156722231
methyl 2-(3-bromo-6-fluoro-2-methylphenyl)acetate
CID 131455080
methyl 2-(3-amino-4,6-dibromo-2-methylphenyl)acetate
CID 134407506
methyl 2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetate
CID 82552401
methyl 2-[2,7-dimethyl-5-(4-methylphenyl)-9-[6-(2-oxopyrrolidin-1-yl)pyridazin-3-yl]-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetate
CID 145197545

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate?
The IUPAC name of methyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate (CID 145197319) is methyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate.
What is the SMILES notation for methyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate?
The canonical SMILES for methyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate is COC(=O)Cc1c(C)c2c3c(cc(C4CC4)n3CCN2C)c1Br.
What is the InChIKey of methyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate?
The InChIKey is VNJIXQNVMVCHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2/c1-10-12(9-15(22)23-3)16(19)13-8-14(11-4-5-11)21-7-6-20(2)17(10)18(13)21/h8,11H,4-7,9H2,1-3H3.
What are the key properties of methyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate?
methyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate has a molecular weight of 377.28 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-cyclopropyl-7,9-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetate is sourced from PubChem (CID 145197319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).