(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane

C29H31F2NO2 — CID 11225047

IUPAC(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane
SMILESFc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3CCOCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H31F2NO2/c30-24-10-6-22(7-11-24)29(23-8-12-25(31)13-9-23)34-28-18-26-14-15-27(19-28)32(26)16-17-33-20-21-4-2-1-3-5-21/h1-13,26-29H,14-20H2/t26-,27+,28?
InChIKeyPVLOMLBAVRLZPH-FITHBNAOSA-N
MW463.57 g/mol
LogP6.28
Rot. Bonds9

About (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane

(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 11225047) has the molecular formula C29H31F2NO2 and a molecular weight of 463.57 g/mol. Its IUPAC name is (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane
PubChem CID11225047
Molecular FormulaC29H31F2NO2
Molecular Weight463.57 g/mol
Exact Mass463.23
IUPAC Name(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane
SMILESFc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3CCOCc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H31F2NO2/c30-24-10-6-22(7-11-24)29(23-8-12-25(31)13-9-23)34-28-18-26-14-15-27(19-28)32(26)16-17-33-20-21-4-2-1-3-5-21/h1-13,26-29H,14-20H2/t26-,27+,28?
InChIKeyPVLOMLBAVRLZPH-FITHBNAOSA-N
XLogP6.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(cyclopropylmethyl)-8-azabicyclo[3.2.1]octane
CID 10714990
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
CID 24978533
(1R,5S)-3-[bis(4-chlorophenyl)methoxy]-8-(3-phenylpropyl)-8-azabicyclo[3.2.1]octane
CID 10576691
8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
CID 12068491
8-benzyl-3-[bis(4-chlorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 45265393
(1S,5R)-3-[(4-ethylphenyl)-phenylmethoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10449632
2-phenylethyl (3S,6S)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-6-carboxylate
CID 71450878
N-[2-[(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]ethyl]pyridine-3-carboxamide
CID 11236913
4-[(4-fluorophenyl)-phenylmethoxy]piperidine;hydrochloride
CID 19874359
4-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenylmethyl]benzonitrile
CID 10336882
(1R,5S)-3-[bis(4-methylphenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 10088338
4-(2-phenylmethoxyethyl)-1,4-diazabicyclo[3.2.2]nonane
CID 11436891

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane (CID 11225047) is (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane is Fc1ccc(C(OC2C[C@H]3CC[C@@H](C2)N3CCOCc2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is PVLOMLBAVRLZPH-FITHBNAOSA-N. The full InChI is InChI=1S/C29H31F2NO2/c30-24-10-6-22(7-11-24)29(23-8-12-25(31)13-9-23)34-28-18-26-14-15-27(19-28)32(26)16-17-33-20-21-4-2-1-3-5-21/h1-13,26-29H,14-20H2/t26-,27+,28?.
What are the key properties of (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 463.57 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-(2-phenylmethoxyethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11225047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).