methyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate

C23H20BrFN4O3 — CID 122686346

IUPACmethyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ncc(Br)cc1n2C(c1ncccc1F)C1CCOCC1
InChIInChI=1S/C23H20BrFN4O3/c1-31-23(30)14-9-16-19-18(10-15(24)12-27-19)29(22(16)28-11-14)21(13-4-7-32-8-5-13)20-17(25)3-2-6-26-20/h2-3,6,9-13,21H,4-5,7-8H2,1H3
InChIKeyWTUANOKTAUYCID-UHFFFAOYSA-N
MW499.34 g/mol
LogP4.68
Rot. Bonds4

About methyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate

methyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate (PubChem CID 122686346) has the molecular formula C23H20BrFN4O3 and a molecular weight of 499.34 g/mol. Its IUPAC name is methyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate
PubChem CID122686346
Molecular FormulaC23H20BrFN4O3
Molecular Weight499.34 g/mol
Exact Mass498.07
IUPAC Namemethyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ncc(Br)cc1n2C(c1ncccc1F)C1CCOCC1
InChIInChI=1S/C23H20BrFN4O3/c1-31-23(30)14-9-16-19-18(10-15(24)12-27-19)29(22(16)28-11-14)21(13-4-7-32-8-5-13)20-17(25)3-2-6-26-20/h2-3,6,9-13,21H,4-5,7-8H2,1H3
InChIKeyWTUANOKTAUYCID-UHFFFAOYSA-N
XLogP4.68
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.34
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate?
The IUPAC name of methyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate (CID 122686346) is methyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate.
What is the SMILES notation for methyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate?
The canonical SMILES for methyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate is COC(=O)c1cnc2c(c1)c1ncc(Br)cc1n2C(c1ncccc1F)C1CCOCC1.
What is the InChIKey of methyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate?
The InChIKey is WTUANOKTAUYCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN4O3/c1-31-23(30)14-9-16-19-18(10-15(24)12-27-19)29(22(16)28-11-14)21(13-4-7-32-8-5-13)20-17(25)3-2-6-26-20/h2-3,6,9-13,21H,4-5,7-8H2,1H3.
What are the key properties of methyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate?
methyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate has a molecular weight of 499.34 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-8-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carboxylate is sourced from PubChem (CID 122686346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).