1-(4-fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one

C29H27FN2O — CID 15646157

IUPAC1-(4-fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one
SMILESO=C(CCCN1C2CCC1c1c(n(-c3ccccc3)c3ccccc13)C2)c1ccc(F)cc1
InChIInChI=1S/C29H27FN2O/c30-21-14-12-20(13-15-21)28(33)11-6-18-31-23-16-17-26(31)29-24-9-4-5-10-25(24)32(27(29)19-23)22-7-2-1-3-8-22/h1-5,7-10,12-15,23,26H,6,11,16-19H2
InChIKeyBCQDBLPDCMUXPD-UHFFFAOYSA-N
MW438.55 g/mol
LogP6.49
Rot. Bonds6

About 1-(4-fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one

1-(4-fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one (PubChem CID 15646157) has the molecular formula C29H27FN2O and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one
PubChem CID15646157
Molecular FormulaC29H27FN2O
Molecular Weight438.55 g/mol
Exact Mass438.21
IUPAC Name1-(4-fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one
SMILESO=C(CCCN1C2CCC1c1c(n(-c3ccccc3)c3ccccc13)C2)c1ccc(F)cc1
InChIInChI=1S/C29H27FN2O/c30-21-14-12-20(13-15-21)28(33)11-6-18-31-23-16-17-26(31)29-24-9-4-5-10-25(24)32(27(29)19-23)22-7-2-1-3-8-22/h1-5,7-10,12-15,23,26H,6,11,16-19H2
InChIKeyBCQDBLPDCMUXPD-UHFFFAOYSA-N
XLogP6.49
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one (CID 15646157) is 1-(4-fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one is O=C(CCCN1C2CCC1c1c(n(-c3ccccc3)c3ccccc13)C2)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one?
The InChIKey is BCQDBLPDCMUXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O/c30-21-14-12-20(13-15-21)28(33)11-6-18-31-23-16-17-26(31)29-24-9-4-5-10-25(24)32(27(29)19-23)22-7-2-1-3-8-22/h1-5,7-10,12-15,23,26H,6,11,16-19H2.
What are the key properties of 1-(4-fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one?
1-(4-fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one has a molecular weight of 438.55 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(9-phenyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)butan-1-one is sourced from PubChem (CID 15646157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).