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

C28H23FN4O2 — CID 23614050

IUPAC9-(2-fluorophenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccccc2F)c1
InChIInChI=1S/C28H23FN4O2/c1-16-9-8-10-17(15-16)24-22-25(31(2)28(35)32(3)27(22)34)26-23(18-11-4-5-12-19(18)29)30-20-13-6-7-14-21(20)33(24)26/h4-15,23,30H,1-3H3
InChIKeyHUOMRXPRBMUFML-UHFFFAOYSA-N
MW466.52 g/mol
LogP4.66
Rot. Bonds2

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

9-(2-fluorophenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 23614050) has the molecular formula C28H23FN4O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 9-(2-fluorophenyl)-12,14-dimethyl-17-(3-methylphenyl)-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 Name9-(2-fluorophenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID23614050
Molecular FormulaC28H23FN4O2
Molecular Weight466.52 g/mol
Exact Mass466.18
IUPAC Name9-(2-fluorophenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccccc2F)c1
InChIInChI=1S/C28H23FN4O2/c1-16-9-8-10-17(15-16)24-22-25(31(2)28(35)32(3)27(22)34)26-23(18-11-4-5-12-19(18)29)30-20-13-6-7-14-21(20)33(24)26/h4-15,23,30H,1-3H3
InChIKeyHUOMRXPRBMUFML-UHFFFAOYSA-N
XLogP4.66
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-(2-fluorophenyl)-12,14-dimethyl-17-(3-methylphenyl)-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 9-(2-fluorophenyl)-12,14-dimethyl-17-(3-methylphenyl)-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 9-(2-fluorophenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 23614050) is 9-(2-fluorophenyl)-12,14-dimethyl-17-(3-methylphenyl)-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 9-(2-fluorophenyl)-12,14-dimethyl-17-(3-methylphenyl)-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 9-(2-fluorophenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccccc2F)c1.
What is the InChIKey of 9-(2-fluorophenyl)-12,14-dimethyl-17-(3-methylphenyl)-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 HUOMRXPRBMUFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O2/c1-16-9-8-10-17(15-16)24-22-25(31(2)28(35)32(3)27(22)34)26-23(18-11-4-5-12-19(18)29)30-20-13-6-7-14-21(20)33(24)26/h4-15,23,30H,1-3H3.
What are the key properties of 9-(2-fluorophenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
9-(2-fluorophenyl)-12,14-dimethyl-17-(3-methylphenyl)-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 466.52 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-fluorophenyl)-12,14-dimethyl-17-(3-methylphenyl)-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 23614050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).