(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

C20H30FN3O — CID 97459790

IUPAC(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCN1CCN(C[C@@H]2OC[C@H]3CN(Cc4cccc(F)c4)CC[C@H]32)CC1
InChIInChI=1S/C20H30FN3O/c1-22-7-9-23(10-8-22)14-20-19-5-6-24(13-17(19)15-25-20)12-16-3-2-4-18(21)11-16/h2-4,11,17,19-20H,5-10,12-15H2,1H3/t17-,19-,20+/m1/s1
InChIKeyXTGKNDUGFSTZCB-RLLQIKCJSA-N
MW347.48 g/mol
LogP1.91
Rot. Bonds4

About (1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (PubChem CID 97459790) has the molecular formula C20H30FN3O and a molecular weight of 347.48 g/mol. Its IUPAC name is (1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.

Molecular Properties

Compound Name(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
PubChem CID97459790
Molecular FormulaC20H30FN3O
Molecular Weight347.48 g/mol
Exact Mass347.24
IUPAC Name(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCN1CCN(C[C@@H]2OC[C@H]3CN(Cc4cccc(F)c4)CC[C@H]32)CC1
InChIInChI=1S/C20H30FN3O/c1-22-7-9-23(10-8-22)14-20-19-5-6-24(13-17(19)15-25-20)12-16-3-2-4-18(21)11-16/h2-4,11,17,19-20H,5-10,12-15H2,1H3/t17-,19-,20+/m1/s1
InChIKeyXTGKNDUGFSTZCB-RLLQIKCJSA-N
XLogP1.91
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine with MolForge

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Related Compounds

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CID 129053792
(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379164
(3S,3aR,7aR)-3-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide
CID 97408153
(3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine
CID 97422554
(1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide
CID 97459773
(1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97459788
(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
CID 97461307
(1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 98777309
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CID 127023383
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CID 29255338
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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The IUPAC name of (1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (CID 97459790) is (1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.
What is the SMILES notation for (1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The canonical SMILES for (1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is CN1CCN(C[C@@H]2OC[C@H]3CN(Cc4cccc(F)c4)CC[C@H]32)CC1.
What is the InChIKey of (1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The InChIKey is XTGKNDUGFSTZCB-RLLQIKCJSA-N. The full InChI is InChI=1S/C20H30FN3O/c1-22-7-9-23(10-8-22)14-20-19-5-6-24(13-17(19)15-25-20)12-16-3-2-4-18(21)11-16/h2-4,11,17,19-20H,5-10,12-15H2,1H3/t17-,19-,20+/m1/s1.
What are the key properties of (1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine has a molecular weight of 347.48 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is sourced from PubChem (CID 97459790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).