methyl 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate

C14H13BrN2O3 — CID 126638248

IUPACmethyl 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1Br)C(C)(C)Oc1cnccc1-2
InChIInChI=1S/C14H13BrN2O3/c1-14(2)9-10(15)12(13(18)19-3)17-11(9)7-4-5-16-6-8(7)20-14/h4-6,17H,1-3H3
InChIKeyBTKLFMCHPXSJHI-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.25
Rot. Bonds1

About methyl 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate

methyl 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate (PubChem CID 126638248) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is methyl 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate
PubChem CID126638248
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Namemethyl 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1Br)C(C)(C)Oc1cnccc1-2
InChIInChI=1S/C14H13BrN2O3/c1-14(2)9-10(15)12(13(18)19-3)17-11(9)7-4-5-16-6-8(7)20-14/h4-6,17H,1-3H3
InChIKeyBTKLFMCHPXSJHI-UHFFFAOYSA-N
XLogP3.25
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate?
The IUPAC name of methyl 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate (CID 126638248) is methyl 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate?
The canonical SMILES for methyl 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate is COC(=O)c1[nH]c2c(c1Br)C(C)(C)Oc1cnccc1-2.
What is the InChIKey of methyl 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate?
The InChIKey is BTKLFMCHPXSJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-14(2)9-10(15)12(13(18)19-3)17-11(9)7-4-5-16-6-8(7)20-14/h4-6,17H,1-3H3.
What are the key properties of methyl 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate?
methyl 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate has a molecular weight of 337.17 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-7,7-dimethyl-8-oxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2(6),4,10,12-pentaene-4-carboxylate is sourced from PubChem (CID 126638248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).