(6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione

C28H23FN4O4 — CID 42556449

IUPAC(6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
SMILESCOc1cccc([C@H]2CC(=O)Nc3c2c(=O)n(Cc2ccc(F)cc2)c2nc4ccccc4n32)c1OC
InChIInChI=1S/C28H23FN4O4/c1-36-22-9-5-6-18(25(22)37-2)19-14-23(34)31-26-24(19)27(35)32(15-16-10-12-17(29)13-11-16)28-30-20-7-3-4-8-21(20)33(26)28/h3-13,19H,14-15H2,1-2H3,(H,31,34)/t19-/m1/s1
InChIKeyDXKUTDWNLNRFOJ-LJQANCHMSA-N
MW498.51 g/mol
LogP4.33
Rot. Bonds5

About (6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione

(6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione (PubChem CID 42556449) has the molecular formula C28H23FN4O4 and a molecular weight of 498.51 g/mol. Its IUPAC name is (6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione.

Molecular Properties

Compound Name(6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
PubChem CID42556449
Molecular FormulaC28H23FN4O4
Molecular Weight498.51 g/mol
Exact Mass498.17
IUPAC Name(6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
SMILESCOc1cccc([C@H]2CC(=O)Nc3c2c(=O)n(Cc2ccc(F)cc2)c2nc4ccccc4n32)c1OC
InChIInChI=1S/C28H23FN4O4/c1-36-22-9-5-6-18(25(22)37-2)19-14-23(34)31-26-24(19)27(35)32(15-16-10-12-17(29)13-11-16)28-30-20-7-3-4-8-21(20)33(26)28/h3-13,19H,14-15H2,1-2H3,(H,31,34)/t19-/m1/s1
InChIKeyDXKUTDWNLNRFOJ-LJQANCHMSA-N
XLogP4.33
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione with MolForge

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Related Compounds

(6S)-6-(2,3,4-trimethoxyphenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
CID 135952578
5-(2,3-dimethoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 6496365
(4S)-1-(1H-benzimidazol-2-yl)-4-(2,3-dimethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135930905
(6R)-9-methyl-6-[2-(trifluoromethyl)phenyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
CID 7327335
(4S)-4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871153
(7R)-7-(2,3-dimethoxyphenyl)-3-(2-fluorophenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51720425
(5R)-5-(2-ethoxy-3-methoxyphenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 94080532
1-(1,3-benzothiazol-2-yl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964816
4-(2,3-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135621011
(4R)-1-(3-fluorophenyl)-4-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136749579
(6S)-6-[4-[(2-fluorophenyl)methoxy]phenyl]-9-methyl-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
CID 42590506
10-(2,3-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
CID 135413677

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione?
The IUPAC name of (6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione (CID 42556449) is (6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione.
What is the SMILES notation for (6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione?
The canonical SMILES for (6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione is COc1cccc([C@H]2CC(=O)Nc3c2c(=O)n(Cc2ccc(F)cc2)c2nc4ccccc4n32)c1OC.
What is the InChIKey of (6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione?
The InChIKey is DXKUTDWNLNRFOJ-LJQANCHMSA-N. The full InChI is InChI=1S/C28H23FN4O4/c1-36-22-9-5-6-18(25(22)37-2)19-14-23(34)31-26-24(19)27(35)32(15-16-10-12-17(29)13-11-16)28-30-20-7-3-4-8-21(20)33(26)28/h3-13,19H,14-15H2,1-2H3,(H,31,34)/t19-/m1/s1.
What are the key properties of (6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione?
(6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione has a molecular weight of 498.51 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2,3-dimethoxyphenyl)-9-[(4-fluorophenyl)methyl]-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione is sourced from PubChem (CID 42556449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).