(3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

C17H20FN3OS — CID 97486151

IUPAC(3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESFc1cccnc1N[C@@H]1CO[C@]2(CCN(Cc3cccs3)C2)C1
InChIInChI=1S/C17H20FN3OS/c18-15-4-1-6-19-16(15)20-13-9-17(22-11-13)5-7-21(12-17)10-14-3-2-8-23-14/h1-4,6,8,13H,5,7,9-12H2,(H,19,20)/t13-,17+/m0/s1
InChIKeyGVKSBLLBBYSCGJ-SUMWQHHRSA-N
MW333.43 g/mol
LogP3.13
Rot. Bonds4

About (3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 97486151) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is (3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID97486151
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name(3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESFc1cccnc1N[C@@H]1CO[C@]2(CCN(Cc3cccs3)C2)C1
InChIInChI=1S/C17H20FN3OS/c18-15-4-1-6-19-16(15)20-13-9-17(22-11-13)5-7-21(12-17)10-14-3-2-8-23-14/h1-4,6,8,13H,5,7,9-12H2,(H,19,20)/t13-,17+/m0/s1
InChIKeyGVKSBLLBBYSCGJ-SUMWQHHRSA-N
XLogP3.13
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-N-pyrimidin-2-yl-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778004
(3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124519867
(3R,5R)-N-(3-fluoro-2-pyridinyl)-7-[(6-methyl-2-pyridinyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98777975
(3S,5R)-7-ethylsulfonyl-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521742
N-(3-fluoro-2-pyridinyl)-7-(5-methylpyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131651435
(3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521736
(3S,5R)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371091
N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131651708
(3S,5S)-N-pyrimidin-2-yl-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371093
1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one
CID 97486977
N-(6-methylpyridazin-3-yl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171686063
N-(5-fluoropyrimidin-2-yl)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 171697134

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 97486151) is (3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is Fc1cccnc1N[C@@H]1CO[C@]2(CCN(Cc3cccs3)C2)C1.
What is the InChIKey of (3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is GVKSBLLBBYSCGJ-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H20FN3OS/c18-15-4-1-6-19-16(15)20-13-9-17(22-11-13)5-7-21(12-17)10-14-3-2-8-23-14/h1-4,6,8,13H,5,7,9-12H2,(H,19,20)/t13-,17+/m0/s1.
What are the key properties of (3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 333.43 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 97486151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).