1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine

C25H30F2N2O2 — CID 90756139

IUPAC1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine
SMILESCCC(NOC)=C1[C@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CC[C@@H]1N2C
InChIInChI=1S/C25H30F2N2O2/c1-4-21(28-30-3)24-22-14-13-20(29(22)2)15-23(24)31-25(16-5-9-18(26)10-6-16)17-7-11-19(27)12-8-17/h5-12,20,22-23,25,28H,4,13-15H2,1-3H3/t20?,22-,23+/m0/s1
InChIKeyCXUFJCQUFJCKSK-XGELLPRESA-N
MW428.52 g/mol
LogP5.12
Rot. Bonds7

About 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine

1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine (PubChem CID 90756139) has the molecular formula C25H30F2N2O2 and a molecular weight of 428.52 g/mol. Its IUPAC name is 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine.

Molecular Properties

Compound Name1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine
PubChem CID90756139
Molecular FormulaC25H30F2N2O2
Molecular Weight428.52 g/mol
Exact Mass428.23
IUPAC Name1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine
SMILESCCC(NOC)=C1[C@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CC[C@@H]1N2C
InChIInChI=1S/C25H30F2N2O2/c1-4-21(28-30-3)24-22-14-13-20(29(22)2)15-23(24)31-25(16-5-9-18(26)10-6-16)17-7-11-19(27)12-8-17/h5-12,20,22-23,25,28H,4,13-15H2,1-3H3/t20?,22-,23+/m0/s1
InChIKeyCXUFJCQUFJCKSK-XGELLPRESA-N
XLogP5.12
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine with MolForge

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Related Compounds

med.21724, Compound Benztropine
CID 1201549
(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-butyl-8-azabicyclo[3.2.1]octane
CID 10091491
Ethybenztropine
CID 20055089
3-[Bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 3929516
3alpha-Bis(4-fluorophenyl)methoxytropane
CID 6604776
3-(Diphenylmethoxy)-8-methyl-8-azabicyclo(3.2.1)octane
CID 2344
(1S,5R)-3-[(2-fluorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10496291
(1S,5R)-8-methyl-3-[(2-methylphenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane
CID 10567799
(1S,5R)-3-[bis(3-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10736160
(1S,5R)-3-[(3-fluorophenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10782310
3-(2-(Bis(4-fluorophenyl)methoxy)ethylidene)-8-methyl-8-azabicyclo(3.2.1)octane
CID 401873
3-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-8-methyl-8-aza-bicyclo[3.2.1]octane
CID 401884

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine?
The IUPAC name of 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine (CID 90756139) is 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine.
What is the SMILES notation for 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine?
The canonical SMILES for 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine is CCC(NOC)=C1[C@H](OC(c2ccc(F)cc2)c2ccc(F)cc2)CC2CC[C@@H]1N2C.
What is the InChIKey of 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine?
The InChIKey is CXUFJCQUFJCKSK-XGELLPRESA-N. The full InChI is InChI=1S/C25H30F2N2O2/c1-4-21(28-30-3)24-22-14-13-20(29(22)2)15-23(24)31-25(16-5-9-18(26)10-6-16)17-7-11-19(27)12-8-17/h5-12,20,22-23,25,28H,4,13-15H2,1-3H3/t20?,22-,23+/m0/s1.
What are the key properties of 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine?
1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine has a molecular weight of 428.52 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine is sourced from PubChem (CID 90756139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).