methyl 10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(trideuteriomethyl)-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate

C23H21BrFN3O3S — CID 155662314

About methyl 10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(trideuteriomethyl)-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate

methyl 10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(trideuteriomethyl)-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate (PubChem CID 155662314) has the molecular formula C23H21BrFN3O3S and a molecular weight of 521.43 g/mol. Its IUPAC name is methyl 10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(trideuteriomethyl)-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate.

Molecular Properties

• Compound Name: methyl 10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(trideuteriomethyl)-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
• PubChem CID: 155662314
• Molecular Formula: C23H21BrFN3O3S
• Molecular Weight: 521.43 g/mol
• Exact Mass: 520.07
• IUPAC Name: methyl 10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(trideuteriomethyl)-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
• SMILES: [2H]C([2H])([2H])c1c(C(=O)OC)sc2c3ncc(Br)cc3n(C(c3ncccc3F)C3CCOCC3)c12
• InChI: InChI=1S/C23H21BrFN3O3S/c1-12-19-22(32-21(12)23(29)30-2)18-16(10-14(24)11-27-18)28(19)20(13-5-8-31-9-6-13)17-15(25)4-3-7-26-17/h3-4,7,10-11,13,20H,5-6,8-9H2,1-2H3/i1D3
• InChIKey: LFPSNCPKTXQPDA-FIBGUPNXSA-N
• XLogP: 5.66
• TPSA: 66.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.43
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(trideuteriomethyl)-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate?

The IUPAC name of methyl 10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(trideuteriomethyl)-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate (CID 155662314) is methyl 10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(trideuteriomethyl)-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate.

What is the SMILES notation for methyl 10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(trideuteriomethyl)-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate?

The canonical SMILES for methyl 10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(trideuteriomethyl)-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate is [2H]C([2H])([2H])c1c(C(=O)OC)sc2c3ncc(Br)cc3n(C(c3ncccc3F)C3CCOCC3)c12.

What is the InChIKey of methyl 10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(trideuteriomethyl)-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate?

The InChIKey is LFPSNCPKTXQPDA-FIBGUPNXSA-N. The full InChI is InChI=1S/C23H21BrFN3O3S/c1-12-19-22(32-21(12)23(29)30-2)18-16(10-14(24)11-27-18)28(19)20(13-5-8-31-9-6-13)17-15(25)4-3-7-26-17/h3-4,7,10-11,13,20H,5-6,8-9H2,1-2H3/i1D3.

What are the key properties of methyl 10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(trideuteriomethyl)-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate?

methyl 10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(trideuteriomethyl)-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate has a molecular weight of 521.43 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-5-(trideuteriomethyl)-3-thia-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate is sourced from PubChem (CID 155662314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).