[4-(4-fluorophenyl)piperazin-1-yl]-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone

C24H30FN3O2 — CID 110201079

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone
SMILESCN1CCCCCC(O)c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C24H30FN3O2/c1-26-12-4-2-3-5-23(29)21-17-18(6-11-22(21)26)24(30)28-15-13-27(14-16-28)20-9-7-19(25)8-10-20/h6-11,17,23,29H,2-5,12-16H2,1H3
InChIKeyIXDQISIMUVPVSM-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.83
Rot. Bonds2

About [4-(4-fluorophenyl)piperazin-1-yl]-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone

[4-(4-fluorophenyl)piperazin-1-yl]-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone (PubChem CID 110201079) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone
PubChem CID110201079
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone
SMILESCN1CCCCCC(O)c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21
InChIInChI=1S/C24H30FN3O2/c1-26-12-4-2-3-5-23(29)21-17-18(6-11-22(21)26)24(30)28-15-13-27(14-16-28)20-9-7-19(25)8-10-20/h6-11,17,23,29H,2-5,12-16H2,1H3
InChIKeyIXDQISIMUVPVSM-UHFFFAOYSA-N
XLogP3.83
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone (CID 110201079) is [4-(4-fluorophenyl)piperazin-1-yl]-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone is CN1CCCCCC(O)c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone?
The InChIKey is IXDQISIMUVPVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-26-12-4-2-3-5-23(29)21-17-18(6-11-22(21)26)24(30)28-15-13-27(14-16-28)20-9-7-19(25)8-10-20/h6-11,17,23,29H,2-5,12-16H2,1H3.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone has a molecular weight of 411.52 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-(7-hydroxy-1-methyl-2,3,4,5,6,7-hexahydro-1-benzazonin-9-yl)methanone is sourced from PubChem (CID 110201079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).