5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

C25H33FN2O3 — CID 3728607

IUPAC5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CN4CCN(c5ccc(F)cc5)CC4)C3C3OC132
InChIInChI=1S/C25H33FN2O3/c1-16-4-3-9-24(2)14-20-21(22-25(16,24)31-22)19(23(29)30-20)15-27-10-12-28(13-11-27)18-7-5-17(26)6-8-18/h5-8,16,19-22H,3-4,9-15H2,1-2H3
InChIKeyGLDVVYYHWZCHSJ-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.47
Rot. Bonds3

About 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (PubChem CID 3728607) has the molecular formula C25H33FN2O3 and a molecular weight of 428.55 g/mol. Its IUPAC name is 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.

Molecular Properties

Compound Name5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
PubChem CID3728607
Molecular FormulaC25H33FN2O3
Molecular Weight428.55 g/mol
Exact Mass428.25
IUPAC Name5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CN4CCN(c5ccc(F)cc5)CC4)C3C3OC132
InChIInChI=1S/C25H33FN2O3/c1-16-4-3-9-24(2)14-20-21(22-25(16,24)31-22)19(23(29)30-20)15-27-10-12-28(13-11-27)18-7-5-17(26)6-8-18/h5-8,16,19-22H,3-4,9-15H2,1-2H3
InChIKeyGLDVVYYHWZCHSJ-UHFFFAOYSA-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'}

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Related Compounds

(3r,3Ar,4as,8ar,9ar)-8a-methyl-5-methylidene-3-{[4-(4-fluorophenyl)piperazin-1-yl]methyl} decahydronaphtho[2,3-b]furan-2-one
CID 7069368
(3r,3Ar,4s,4ar,5s,9ar)-4-hydroxy-4a,5-dimethyl-3-{[4-(4-fluorophenyl)-piperazino]methyl}-3a,4,4a,5,6,7,9,9a-octahydronaphtho [2,3-b]furan-2(3h)-one
CID 134822471
(1aR,1bR,4R,4aS,7R,7aS,9aR)-4-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-7,9a-dimethyloctahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one oxalate
CID 16401011
(3S,3aR,8aR,9aR)-3-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16396953
(3S,3aS,4S,4aR,5S,9aR)-3-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-4-hydroxy-4a,5-dimethyl-3a,4,4a,5,6,7,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
CID 16396986
(3S,3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-((4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methyl)decahydronaphtho[2,3-b]furan-2(3H)-one hydrochloride
CID 16397979
(3S,3aR,5R,8aR,9aR)-3-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-4a-hydroxy-5-methoxy-5,8a-dimethyldecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16398067
(3S,3aR,8aR,9aR)-3-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-5,8a-dimethyl-3a,4,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
CID 16398276
(3S,3aR,8aR,9aR)-3-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-8a-methyl-5-methylenedecahydronaphtho[2,3-b]furan-2(3H)-one
CID 16398289
4a-Hydroxy-5-methoxy-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 3632375
(3r,3Ar,4as,8ar,9ar)-8a-methyl-5-methylidene-3-{[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl}decahydronaphtho[2,3-b]furan-2-one
CID 137333628
(3R,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 1750166

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The IUPAC name of 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one (CID 3728607) is 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one.
What is the SMILES notation for 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The canonical SMILES for 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is CC1CCCC2(C)CC3OC(=O)C(CN4CCN(c5ccc(F)cc5)CC4)C3C3OC132.
What is the InChIKey of 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
The InChIKey is GLDVVYYHWZCHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O3/c1-16-4-3-9-24(2)14-20-21(22-25(16,24)31-22)19(23(29)30-20)15-27-10-12-28(13-11-27)18-7-5-17(26)6-8-18/h5-8,16,19-22H,3-4,9-15H2,1-2H3.
What are the key properties of 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one?
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-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 5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one is sourced from PubChem (CID 3728607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).