(3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

C21H25FN2O2 — CID 97371010

IUPAC(3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCOc1ccc(N[C@H]2CO[C@@]3(CCN(Cc4ccc(F)cc4)C3)C2)cc1
InChIInChI=1S/C21H25FN2O2/c1-25-20-8-6-18(7-9-20)23-19-12-21(26-14-19)10-11-24(15-21)13-16-2-4-17(22)5-3-16/h2-9,19,23H,10-15H2,1H3/t19-,21+/m1/s1
InChIKeyVODNQTIRZLLDHJ-CTNGQTDRSA-N
MW356.44 g/mol
LogP3.68
Rot. Bonds5

About (3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 97371010) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is (3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID97371010
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name(3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCOc1ccc(N[C@H]2CO[C@@]3(CCN(Cc4ccc(F)cc4)C3)C2)cc1
InChIInChI=1S/C21H25FN2O2/c1-25-20-8-6-18(7-9-20)23-19-12-21(26-14-19)10-11-24(15-21)13-16-2-4-17(22)5-3-16/h2-9,19,23H,10-15H2,1H3/t19-,21+/m1/s1
InChIKeyVODNQTIRZLLDHJ-CTNGQTDRSA-N
XLogP3.68
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131642908
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98813290
7-[(4-fluorophenyl)methyl]-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131645238
(3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124519867
8-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-methylcyclopropyl]-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 166654998
(3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778038
(3R,5R)-N-(3-fluorophenyl)-7-(furan-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97370968
(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521701
N-(3-fluorophenyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076704
(5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829624
8-[(4-methoxyphenyl)methyl]-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131639696
N-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131651487

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 97371010) is (3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is COc1ccc(N[C@H]2CO[C@@]3(CCN(Cc4ccc(F)cc4)C3)C2)cc1.
What is the InChIKey of (3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is VODNQTIRZLLDHJ-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-25-20-8-6-18(7-9-20)23-19-12-21(26-14-19)10-11-24(15-21)13-16-2-4-17(22)5-3-16/h2-9,19,23H,10-15H2,1H3/t19-,21+/m1/s1.
What are the key properties of (3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 356.44 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 97371010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).