4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one

C25H29FN2O — CID 22021641

IUPAC4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCC2c3cccc4c3N(CCC4)C2CC1)c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O/c26-20-10-8-18(9-11-20)24(29)7-3-14-27-16-12-21-22-6-1-4-19-5-2-15-28(25(19)22)23(21)13-17-27/h1,4,6,8-11,21,23H,2-3,5,7,12-17H2
InChIKeyGWJZIAFNZOGSJB-UHFFFAOYSA-N
MW392.52 g/mol
LogP4.80
Rot. Bonds5

About 4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one

4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one (PubChem CID 22021641) has the molecular formula C25H29FN2O and a molecular weight of 392.52 g/mol. Its IUPAC name is 4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one
PubChem CID22021641
Molecular FormulaC25H29FN2O
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCN1CCC2c3cccc4c3N(CCC4)C2CC1)c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O/c26-20-10-8-18(9-11-20)24(29)7-3-14-27-16-12-21-22-6-1-4-19-5-2-15-28(25(19)22)23(21)13-17-27/h1,4,6,8-11,21,23H,2-3,5,7,12-17H2
InChIKeyGWJZIAFNZOGSJB-UHFFFAOYSA-N
XLogP4.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one (CID 22021641) is 4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one is O=C(CCCN1CCC2c3cccc4c3N(CCC4)C2CC1)c1ccc(F)cc1.
What is the InChIKey of 4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one?
The InChIKey is GWJZIAFNZOGSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O/c26-20-10-8-18(9-11-20)24(29)7-3-14-27-16-12-21-22-6-1-4-19-5-2-15-28(25(19)22)23(21)13-17-27/h1,4,6,8-11,21,23H,2-3,5,7,12-17H2.
What are the key properties of 4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one?
4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one has a molecular weight of 392.52 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 22021641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).