11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C24H27FN6O4 — CID 72946001

IUPAC11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-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]c(C(=O)N5CCN(C)CC5)cc4c3N(C)C2=O)c1
InChIInChI=1S/C24H27FN6O4/c1-28-5-7-30(8-6-28)23(32)17-11-16-21-14(12-26-22(16)27-17)13-31(24(33)29(21)2)18-9-15(34-3)10-19(35-4)20(18)25/h9-12H,5-8,13H2,1-4H3,(H,26,27)
InChIKeyHWLSHVOERCKNMJ-UHFFFAOYSA-N
MW482.52 g/mol
LogP2.68
Rot. Bonds4

About 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 72946001) has the molecular formula C24H27FN6O4 and a molecular weight of 482.52 g/mol. Its IUPAC name is 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID72946001
Molecular FormulaC24H27FN6O4
Molecular Weight482.52 g/mol
Exact Mass482.21
IUPAC Name11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-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]c(C(=O)N5CCN(C)CC5)cc4c3N(C)C2=O)c1
InChIInChI=1S/C24H27FN6O4/c1-28-5-7-30(8-6-28)23(32)17-11-16-21-14(12-26-22(16)27-17)13-31(24(33)29(21)2)18-9-15(34-3)10-19(35-4)20(18)25/h9-12H,5-8,13H2,1-4H3,(H,26,27)
InChIKeyHWLSHVOERCKNMJ-UHFFFAOYSA-N
XLogP2.68
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one with MolForge

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Related Compounds

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US10131667, Example 33
CID 72946003
11-(2,6-Difluoro-3,5-dimethoxyphenyl)-13-methyl-4-(1-methylpyrazol-4-yl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
CID 164621178
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CID 44411002
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CID 44411003
N-(2-cyanoethyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411010
N-(2-aminoethyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411292
N-(2-(dimethylamino)ethyl)-6-(2-(3,4,5-trimethoxyphenylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)picolinamide
CID 44411423
US10131667, Example 35
CID 72946189
US10131667, Example 40
CID 72946370
US10131667, Example 44
CID 72946374
US10131667, Example 45
CID 72946375

Frequently Asked Questions

What is the IUPAC name of 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 72946001) is 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-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-fluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-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]c(C(=O)N5CCN(C)CC5)cc4c3N(C)C2=O)c1.
What is the InChIKey of 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is HWLSHVOERCKNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O4/c1-28-5-7-30(8-6-28)23(32)17-11-16-21-14(12-26-22(16)27-17)13-31(24(33)29(21)2)18-9-15(34-3)10-19(35-4)20(18)25/h9-12H,5-8,13H2,1-4H3,(H,26,27).
What are the key properties of 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 482.52 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-fluoro-3,5-dimethoxyphenyl)-13-methyl-4-(4-methylpiperazine-1-carbonyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 72946001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).