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

C17H20FN3OS — CID 97371021

IUPAC(3S,5S)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESFc1cccnc1N[C@@H]1CO[C@@]2(CCN(Cc3ccsc3)C2)C1
InChIInChI=1S/C17H20FN3OS/c18-15-2-1-5-19-16(15)20-14-8-17(22-10-14)4-6-21(12-17)9-13-3-7-23-11-13/h1-3,5,7,11,14H,4,6,8-10,12H2,(H,19,20)/t14-,17-/m0/s1
InChIKeyOSNRCXSBVAZSAT-YOEHRIQHSA-N
MW333.43 g/mol
LogP3.13
Rot. Bonds4

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

(3S,5S)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 97371021) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is (3S,5S)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3S,5S)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID97371021
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name(3S,5S)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESFc1cccnc1N[C@@H]1CO[C@@]2(CCN(Cc3ccsc3)C2)C1
InChIInChI=1S/C17H20FN3OS/c18-15-2-1-5-19-16(15)20-14-8-17(22-10-14)4-6-21(12-17)9-13-3-7-23-11-13/h1-3,5,7,11,14H,4,6,8-10,12H2,(H,19,20)/t14-,17-/m0/s1
InChIKeyOSNRCXSBVAZSAT-YOEHRIQHSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3S,5S)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 97371021) is (3S,5S)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3S,5S)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3S,5S)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is Fc1cccnc1N[C@@H]1CO[C@@]2(CCN(Cc3ccsc3)C2)C1.
What is the InChIKey of (3S,5S)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is OSNRCXSBVAZSAT-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H20FN3OS/c18-15-2-1-5-19-16(15)20-14-8-17(22-10-14)4-6-21(12-17)9-13-3-7-23-11-13/h1-3,5,7,11,14H,4,6,8-10,12H2,(H,19,20)/t14-,17-/m0/s1.
What are the key properties of (3S,5S)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3S,5S)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-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,5S)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 97371021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).