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1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one

C27H26FN7O2 — CID 56685069

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one
SMILESCOc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(c6ccc(F)cc6)CC5)n4ccn3n2)cc1
InChIInChI=1S/C27H26FN7O2/c1-37-22-8-2-19(3-9-22)23-18-24-27-30-29-25(34(27)16-17-35(24)31-23)10-11-26(36)33-14-12-32(13-15-33)21-6-4-20(28)5-7-21/h2-9,16-18H,10-15H2,1H3
InChIKeyXNNWPXZINYRZQJ-UHFFFAOYSA-N
MW499.55 g/mol
LogP3.47
Rot. Bonds6

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one (PubChem CID 56685069) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one
PubChem CID56685069
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one
SMILESCOc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(c6ccc(F)cc6)CC5)n4ccn3n2)cc1
InChIInChI=1S/C27H26FN7O2/c1-37-22-8-2-19(3-9-22)23-18-24-27-30-29-25(34(27)16-17-35(24)31-23)10-11-26(36)33-14-12-32(13-15-33)21-6-4-20(28)5-7-21/h2-9,16-18H,10-15H2,1H3
InChIKeyXNNWPXZINYRZQJ-UHFFFAOYSA-N
XLogP3.47
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one (CID 56685069) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one is COc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(c6ccc(F)cc6)CC5)n4ccn3n2)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one?
The InChIKey is XNNWPXZINYRZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-37-22-8-2-19(3-9-22)23-18-24-27-30-29-25(34(27)16-17-35(24)31-23)10-11-26(36)33-14-12-32(13-15-33)21-6-4-20(28)5-7-21/h2-9,16-18H,10-15H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one?
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one has a molecular weight of 499.55 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one is sourced from PubChem (CID 56685069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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