(1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine

C20H23FN2O — CID 58946767

IUPAC(1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
SMILESFc1ccc(NC2C[C@H]3COC[C@@H](C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C20H23FN2O/c21-16-6-8-17(9-7-16)22-18-10-19-13-24-14-20(11-18)23(19)12-15-4-2-1-3-5-15/h1-9,18-20,22H,10-14H2/t18?,19-,20+
InChIKeyCKVQQSHXEFKHFW-IHWFROFDSA-N
MW326.41 g/mol
LogP3.67
Rot. Bonds4

About (1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine

(1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine (PubChem CID 58946767) has the molecular formula C20H23FN2O and a molecular weight of 326.41 g/mol. Its IUPAC name is (1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine.

Molecular Properties

Compound Name(1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
PubChem CID58946767
Molecular FormulaC20H23FN2O
Molecular Weight326.41 g/mol
Exact Mass326.18
IUPAC Name(1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
SMILESFc1ccc(NC2C[C@H]3COC[C@@H](C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C20H23FN2O/c21-16-6-8-17(9-7-16)22-18-10-19-13-24-14-20(11-18)23(19)12-15-4-2-1-3-5-15/h1-9,18-20,22H,10-14H2/t18?,19-,20+
InChIKeyCKVQQSHXEFKHFW-IHWFROFDSA-N
XLogP3.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
The IUPAC name of (1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine (CID 58946767) is (1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine.
What is the SMILES notation for (1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
The canonical SMILES for (1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine is Fc1ccc(NC2C[C@H]3COC[C@@H](C2)N3Cc2ccccc2)cc1.
What is the InChIKey of (1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
The InChIKey is CKVQQSHXEFKHFW-IHWFROFDSA-N. The full InChI is InChI=1S/C20H23FN2O/c21-16-6-8-17(9-7-16)22-18-10-19-13-24-14-20(11-18)23(19)12-15-4-2-1-3-5-15/h1-9,18-20,22H,10-14H2/t18?,19-,20+.
What are the key properties of (1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine?
(1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine has a molecular weight of 326.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-9-benzyl-N-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine is sourced from PubChem (CID 58946767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).