(3R,3aR,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C25H33FN2O3 — CID 134822471

IUPAC(3R,3aR,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(F)cc5)CC4)[C@@H]3[C@H](O)[C@@]21C
InChIInChI=1S/C25H33FN2O3/c1-16-4-3-5-17-14-21-22(23(29)25(16,17)2)20(24(30)31-21)15-27-10-12-28(13-11-27)19-8-6-18(26)7-9-19/h5-9,16,20-23,29H,3-4,10-15H2,1-2H3/t16-,20-,21+,22-,23-,25+/m0/s1
InChIKeyCCINPNZGQSKDQW-PKTUHEHUSA-N
MW428.55 g/mol
LogP3.23
Rot. Bonds3

About (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3R,3aR,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 134822471) has the molecular formula C25H33FN2O3 and a molecular weight of 428.55 g/mol. Its IUPAC name is (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID134822471
Molecular FormulaC25H33FN2O3
Molecular Weight428.55 g/mol
Exact Mass428.25
IUPAC Name(3R,3aR,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(F)cc5)CC4)[C@@H]3[C@H](O)[C@@]21C
InChIInChI=1S/C25H33FN2O3/c1-16-4-3-5-17-14-21-22(23(29)25(16,17)2)20(24(30)31-21)15-27-10-12-28(13-11-27)19-8-6-18(26)7-9-19/h5-9,16,20-23,29H,3-4,10-15H2,1-2H3/t16-,20-,21+,22-,23-,25+/m0/s1
InChIKeyCCINPNZGQSKDQW-PKTUHEHUSA-N
XLogP3.23
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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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
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
(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,8aR,9aR)-3-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-5,8a-dimethyl-3,3a,8,8a,9,9a-hexahydronaphtho[2,3-b]furan-2(7H)-one
CID 16397037
(3S,3aR,5S,8aR,9aR)-3-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-5,8a-dimethyl-3,3a,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(5H)-one
CID 16397109
(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)-5,8a-dimethyl-3-((4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methyl)-3a,4,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one hydrochloride
CID 16398197
(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
(3S,3aR,8aR,9aR)-5,8a-dimethyl-3-((4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methyl)-3,3a,8,8a,9,9a-hexahydronaphtho[2,3-b]furan-2(7H)-one hydrochloride
CID 16398324
(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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(4-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 134822471) is (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(F)cc5)CC4)[C@@H]3[C@H](O)[C@@]21C.
What is the InChIKey of (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is CCINPNZGQSKDQW-PKTUHEHUSA-N. The full InChI is InChI=1S/C25H33FN2O3/c1-16-4-3-5-17-14-21-22(23(29)25(16,17)2)20(24(30)31-21)15-27-10-12-28(13-11-27)19-8-6-18(26)7-9-19/h5-9,16,20-23,29H,3-4,10-15H2,1-2H3/t16-,20-,21+,22-,23-,25+/m0/s1.
What are the key properties of (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3R,3aR,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 428.55 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4S,4aR,5S,9aR)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-hydroxy-4a,5-dimethyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 134822471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).