(1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

C25H33FN2O3 — CID 98454858

IUPAC(1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
SMILESC[C@H]1CC[C@@H]2[C@H](CN3CCN(c4ccccc4F)CC3)C(=O)O[C@@]23[C@@H]1CC[C@@]1(C)O[C@H]31
InChIInChI=1S/C25H33FN2O3/c1-16-7-8-19-17(22(29)30-25(19)18(16)9-10-24(2)23(25)31-24)15-27-11-13-28(14-12-27)21-6-4-3-5-20(21)26/h3-6,16-19,23H,7-15H2,1-2H3/t16-,17-,18+,19+,23-,24+,25-/m0/s1
InChIKeyUDPFOMKNYCYJOB-HYQJUEHASA-N
MW428.55 g/mol
LogP3.47
Rot. Bonds3

About (1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one

(1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one (PubChem CID 98454858) has the molecular formula C25H33FN2O3 and a molecular weight of 428.55 g/mol. Its IUPAC name is (1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.

Molecular Properties

Compound Name(1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
PubChem CID98454858
Molecular FormulaC25H33FN2O3
Molecular Weight428.55 g/mol
Exact Mass428.25
IUPAC Name(1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
SMILESC[C@H]1CC[C@@H]2[C@H](CN3CCN(c4ccccc4F)CC3)C(=O)O[C@@]23[C@@H]1CC[C@@]1(C)O[C@H]31
InChIInChI=1S/C25H33FN2O3/c1-16-7-8-19-17(22(29)30-25(19)18(16)9-10-24(2)23(25)31-24)15-27-11-13-28(14-12-27)21-6-4-3-5-20(21)26/h3-6,16-19,23H,7-15H2,1-2H3/t16-,17-,18+,19+,23-,24+,25-/m0/s1
InChIKeyUDPFOMKNYCYJOB-HYQJUEHASA-N
XLogP3.47
TPSA45.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one with MolForge

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Related Compounds

(1R,4S,5S,8R,9S,12R,14R)-4-[(4-benzhydrylpiperazin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 95371398
(1R,4R,5R,8R,9R,12S,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 124894543
(1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 163077582
(1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 163071839
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 3518794
(1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 40647933
[(1R,8S,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl-ethyl-dimethylazanium iodide
CID 10575479
(3R,3aR,8aR,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 7069398
(3aS,4S,4aR,5S,9aR)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 131664577
1-(2-fluorophenyl)-4-[(3-methylpyrrolidin-2-yl)methyl]piperazine
CID 102775666
1-(2-fluorophenyl)-4-[[(3S)-1-methylpiperidin-3-yl]methyl]piperazine
CID 97185936
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CID 98750819

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The IUPAC name of (1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one (CID 98454858) is (1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one.
What is the SMILES notation for (1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The canonical SMILES for (1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is C[C@H]1CC[C@@H]2[C@H](CN3CCN(c4ccccc4F)CC3)C(=O)O[C@@]23[C@@H]1CC[C@@]1(C)O[C@H]31.
What is the InChIKey of (1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
The InChIKey is UDPFOMKNYCYJOB-HYQJUEHASA-N. The full InChI is InChI=1S/C25H33FN2O3/c1-16-7-8-19-17(22(29)30-25(19)18(16)9-10-24(2)23(25)31-24)15-27-11-13-28(14-12-27)21-6-4-3-5-20(21)26/h3-6,16-19,23H,7-15H2,1-2H3/t16-,17-,18+,19+,23-,24+,25-/m0/s1.
What are the key properties of (1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one?
(1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one has a molecular weight of 428.55 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one is sourced from PubChem (CID 98454858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).