17-(2-fluorophenyl)-9-(3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C28H23FN4O3 — CID 46269474

IUPAC17-(2-fluorophenyl)-9-(3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCOc1cccc(C2Nc3ccccc3-n3c(-c4ccccc4F)c4c(=O)n(C)c(=O)n(C)c4c32)c1
InChIInChI=1S/C28H23FN4O3/c1-31-25-22(27(34)32(2)28(31)35)24(18-11-4-5-12-19(18)29)33-21-14-7-6-13-20(21)30-23(26(25)33)16-9-8-10-17(15-16)36-3/h4-15,23,30H,1-3H3
InChIKeyZWWBJQZSQMIKLM-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.36
Rot. Bonds3

About 17-(2-fluorophenyl)-9-(3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

17-(2-fluorophenyl)-9-(3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 46269474) has the molecular formula C28H23FN4O3 and a molecular weight of 482.52 g/mol. Its IUPAC name is 17-(2-fluorophenyl)-9-(3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name17-(2-fluorophenyl)-9-(3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID46269474
Molecular FormulaC28H23FN4O3
Molecular Weight482.52 g/mol
Exact Mass482.18
IUPAC Name17-(2-fluorophenyl)-9-(3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCOc1cccc(C2Nc3ccccc3-n3c(-c4ccccc4F)c4c(=O)n(C)c(=O)n(C)c4c32)c1
InChIInChI=1S/C28H23FN4O3/c1-31-25-22(27(34)32(2)28(31)35)24(18-11-4-5-12-19(18)29)33-21-14-7-6-13-20(21)30-23(26(25)33)16-9-8-10-17(15-16)36-3/h4-15,23,30H,1-3H3
InChIKeyZWWBJQZSQMIKLM-UHFFFAOYSA-N
XLogP4.36
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 17-(2-fluorophenyl)-9-(3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(2-fluorophenyl)-9-(3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of 17-(2-fluorophenyl)-9-(3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 46269474) is 17-(2-fluorophenyl)-9-(3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for 17-(2-fluorophenyl)-9-(3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for 17-(2-fluorophenyl)-9-(3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is COc1cccc(C2Nc3ccccc3-n3c(-c4ccccc4F)c4c(=O)n(C)c(=O)n(C)c4c32)c1.
What is the InChIKey of 17-(2-fluorophenyl)-9-(3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is ZWWBJQZSQMIKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O3/c1-31-25-22(27(34)32(2)28(31)35)24(18-11-4-5-12-19(18)29)33-21-14-7-6-13-20(21)30-23(26(25)33)16-9-8-10-17(15-16)36-3/h4-15,23,30H,1-3H3.
What are the key properties of 17-(2-fluorophenyl)-9-(3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
17-(2-fluorophenyl)-9-(3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 482.52 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-fluorophenyl)-9-(3-methoxyphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 46269474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).