(3R,5R)-N-(3-fluorophenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

C16H18FN3OS — CID 97394471

IUPAC(3R,5R)-N-(3-fluorophenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESFc1cccc(N[C@H]2CO[C@]3(CCN(c4nccs4)C3)C2)c1
InChIInChI=1S/C16H18FN3OS/c17-12-2-1-3-13(8-12)19-14-9-16(21-10-14)4-6-20(11-16)15-18-5-7-22-15/h1-3,5,7-8,14,19H,4,6,9-11H2/t14-,16-/m1/s1
InChIKeyUTGYAFNQFGKOGA-GDBMZVCRSA-N
MW319.40 g/mol
LogP3.13
Rot. Bonds3

About (3R,5R)-N-(3-fluorophenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3R,5R)-N-(3-fluorophenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 97394471) has the molecular formula C16H18FN3OS and a molecular weight of 319.40 g/mol. Its IUPAC name is (3R,5R)-N-(3-fluorophenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3R,5R)-N-(3-fluorophenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID97394471
Molecular FormulaC16H18FN3OS
Molecular Weight319.40 g/mol
Exact Mass319.12
IUPAC Name(3R,5R)-N-(3-fluorophenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESFc1cccc(N[C@H]2CO[C@]3(CCN(c4nccs4)C3)C2)c1
InChIInChI=1S/C16H18FN3OS/c17-12-2-1-3-13(8-12)19-14-9-16(21-10-14)4-6-20(11-16)15-18-5-7-22-15/h1-3,5,7-8,14,19H,4,6,9-11H2/t14-,16-/m1/s1
InChIKeyUTGYAFNQFGKOGA-GDBMZVCRSA-N
XLogP3.13
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-(3-fluorophenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3R,5R)-N-(3-fluorophenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 97394471) is (3R,5R)-N-(3-fluorophenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3R,5R)-N-(3-fluorophenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3R,5R)-N-(3-fluorophenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is Fc1cccc(N[C@H]2CO[C@]3(CCN(c4nccs4)C3)C2)c1.
What is the InChIKey of (3R,5R)-N-(3-fluorophenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is UTGYAFNQFGKOGA-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H18FN3OS/c17-12-2-1-3-13(8-12)19-14-9-16(21-10-14)4-6-20(11-16)15-18-5-7-22-15/h1-3,5,7-8,14,19H,4,6,9-11H2/t14-,16-/m1/s1.
What are the key properties of (3R,5R)-N-(3-fluorophenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3R,5R)-N-(3-fluorophenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 319.40 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-(3-fluorophenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 97394471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).