11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C23H25F2N5O3 — CID 164617269

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(C3CCN(C)CC3)C2=O)c1F
InChIInChI=1S/C23H25F2N5O3/c1-28-8-5-14(6-9-28)30-20-13(11-27-22-15(20)4-7-26-22)12-29(23(30)31)21-18(24)16(32-2)10-17(33-3)19(21)25/h4,7,10-11,14H,5-6,8-9,12H2,1-3H3,(H,26,27)
InChIKeyQBOZLDNDPSGSFT-UHFFFAOYSA-N
MW457.48 g/mol
LogP3.90
Rot. Bonds4

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 164617269) has the molecular formula C23H25F2N5O3 and a molecular weight of 457.48 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID164617269
Molecular FormulaC23H25F2N5O3
Molecular Weight457.48 g/mol
Exact Mass457.19
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(C3CCN(C)CC3)C2=O)c1F
InChIInChI=1S/C23H25F2N5O3/c1-28-8-5-14(6-9-28)30-20-13(11-27-22-15(20)4-7-26-22)12-29(23(30)31)21-18(24)16(32-2)10-17(33-3)19(21)25/h4,7,10-11,14H,5-6,8-9,12H2,1-3H3,(H,26,27)
InChIKeyQBOZLDNDPSGSFT-UHFFFAOYSA-N
XLogP3.90
TPSA73.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 164617269) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(C3CCN(C)CC3)C2=O)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is QBOZLDNDPSGSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O3/c1-28-8-5-14(6-9-28)30-20-13(11-27-22-15(20)4-7-26-22)12-29(23(30)31)21-18(24)16(32-2)10-17(33-3)19(21)25/h4,7,10-11,14H,5-6,8-9,12H2,1-3H3,(H,26,27).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 457.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-(1-methylpiperidin-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 164617269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).