8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

C27H30F2N4 — CID 123558945

IUPAC8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESCCCC1(CC)c2cc(F)ccc2N2c3nccnc3N(c3ccc(F)cc3)C2C1(C)CC
InChIInChI=1S/C27H30F2N4/c1-5-14-27(7-3)21-17-19(29)10-13-22(21)33-24-23(30-15-16-31-24)32(25(33)26(27,4)6-2)20-11-8-18(28)9-12-20/h8-13,15-17,25H,5-7,14H2,1-4H3
InChIKeyDCQXUSFGHVQUDM-UHFFFAOYSA-N
MW448.56 g/mol
LogP7.25
Rot. Bonds5

About 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (PubChem CID 123558945) has the molecular formula C27H30F2N4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.

Molecular Properties

Compound Name8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
PubChem CID123558945
Molecular FormulaC27H30F2N4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESCCCC1(CC)c2cc(F)ccc2N2c3nccnc3N(c3ccc(F)cc3)C2C1(C)CC
InChIInChI=1S/C27H30F2N4/c1-5-14-27(7-3)21-17-19(29)10-13-22(21)33-24-23(30-15-16-31-24)32(25(33)26(27,4)6-2)20-11-8-18(28)9-12-20/h8-13,15-17,25H,5-7,14H2,1-4H3
InChIKeyDCQXUSFGHVQUDM-UHFFFAOYSA-N
XLogP7.25
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene with MolForge

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Related Compounds

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4-(4-Benzylpiperazin-1-yl)-7-fluoropyrrolo[1,2-a]quinoxaline
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6-Fluoro-2-(4-methylpiperazin-1-yl)-8-phenylquinoxaline
CID 44581712
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US10617676, Example 58
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2-(4-Fluorophenyl)-6-(4-phenylpiperazin-1-yl)pyrazine
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Frequently Asked Questions

What is the IUPAC name of 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The IUPAC name of 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (CID 123558945) is 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.
What is the SMILES notation for 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The canonical SMILES for 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is CCCC1(CC)c2cc(F)ccc2N2c3nccnc3N(c3ccc(F)cc3)C2C1(C)CC.
What is the InChIKey of 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The InChIKey is DCQXUSFGHVQUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4/c1-5-14-27(7-3)21-17-19(29)10-13-22(21)33-24-23(30-15-16-31-24)32(25(33)26(27,4)6-2)20-11-8-18(28)9-12-20/h8-13,15-17,25H,5-7,14H2,1-4H3.
What are the key properties of 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene has a molecular weight of 448.56 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diethyl-5-fluoro-11-(4-fluorophenyl)-9-methyl-8-propyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is sourced from PubChem (CID 123558945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).