1-(4-fluorophenyl)-4-[17-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-trien-6-yl]butan-1-one

C34H37F2N3O2 — CID 24873463

IUPAC1-(4-fluorophenyl)-4-[17-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-trien-6-yl]butan-1-one
SMILESO=C(CCCN1CCN2CC3C(CC2C1)c1ccccc1N3CCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C34H37F2N3O2/c35-26-13-9-24(10-14-26)33(40)7-3-17-37-19-20-38-23-32-30(21-28(38)22-37)29-5-1-2-6-31(29)39(32)18-4-8-34(41)25-11-15-27(36)16-12-25/h1-2,5-6,9-16,28,30,32H,3-4,7-8,17-23H2
InChIKeyTXPXVUNBDQGBPQ-UHFFFAOYSA-N
MW557.69 g/mol
LogP5.95
Rot. Bonds10

About 1-(4-fluorophenyl)-4-[17-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-trien-6-yl]butan-1-one

1-(4-fluorophenyl)-4-[17-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-trien-6-yl]butan-1-one (PubChem CID 24873463) has the molecular formula C34H37F2N3O2 and a molecular weight of 557.69 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[17-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-trien-6-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[17-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-trien-6-yl]butan-1-one
PubChem CID24873463
Molecular FormulaC34H37F2N3O2
Molecular Weight557.69 g/mol
Exact Mass557.29
IUPAC Name1-(4-fluorophenyl)-4-[17-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-trien-6-yl]butan-1-one
SMILESO=C(CCCN1CCN2CC3C(CC2C1)c1ccccc1N3CCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C34H37F2N3O2/c35-26-13-9-24(10-14-26)33(40)7-3-17-37-19-20-38-23-32-30(21-28(38)22-37)29-5-1-2-6-31(29)39(32)18-4-8-34(41)25-11-15-27(36)16-12-25/h1-2,5-6,9-16,28,30,32H,3-4,7-8,17-23H2
InChIKeyTXPXVUNBDQGBPQ-UHFFFAOYSA-N
XLogP5.95
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-fluorophenyl)-4-[17-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-trien-6-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[17-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-trien-6-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[17-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-trien-6-yl]butan-1-one (CID 24873463) is 1-(4-fluorophenyl)-4-[17-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-trien-6-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[17-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-trien-6-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[17-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-trien-6-yl]butan-1-one is O=C(CCCN1CCN2CC3C(CC2C1)c1ccccc1N3CCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[17-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-trien-6-yl]butan-1-one?
The InChIKey is TXPXVUNBDQGBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F2N3O2/c35-26-13-9-24(10-14-26)33(40)7-3-17-37-19-20-38-23-32-30(21-28(38)22-37)29-5-1-2-6-31(29)39(32)18-4-8-34(41)25-11-15-27(36)16-12-25/h1-2,5-6,9-16,28,30,32H,3-4,7-8,17-23H2.
What are the key properties of 1-(4-fluorophenyl)-4-[17-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-trien-6-yl]butan-1-one?
1-(4-fluorophenyl)-4-[17-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-trien-6-yl]butan-1-one has a molecular weight of 557.69 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[17-[4-(4-fluorophenyl)-4-oxobutyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-trien-6-yl]butan-1-one is sourced from PubChem (CID 24873463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).