(3S,5S)-N-(3-fluorophenyl)-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

C18H21FN2O2 — CID 97370963

IUPAC(3S,5S)-N-(3-fluorophenyl)-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESFc1cccc(N[C@@H]2CO[C@@]3(CCN(Cc4ccco4)C3)C2)c1
InChIInChI=1S/C18H21FN2O2/c19-14-3-1-4-15(9-14)20-16-10-18(23-12-16)6-7-21(13-18)11-17-5-2-8-22-17/h1-5,8-9,16,20H,6-7,10-13H2/t16-,18-/m0/s1
InChIKeyRUBPDDZDTSPLSD-WMZOPIPTSA-N
MW316.38 g/mol
LogP3.26
Rot. Bonds4

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

(3S,5S)-N-(3-fluorophenyl)-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 97370963) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is (3S,5S)-N-(3-fluorophenyl)-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3S,5S)-N-(3-fluorophenyl)-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID97370963
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name(3S,5S)-N-(3-fluorophenyl)-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESFc1cccc(N[C@@H]2CO[C@@]3(CCN(Cc4ccco4)C3)C2)c1
InChIInChI=1S/C18H21FN2O2/c19-14-3-1-4-15(9-14)20-16-10-18(23-12-16)6-7-21(13-18)11-17-5-2-8-22-17/h1-5,8-9,16,20H,6-7,10-13H2/t16-,18-/m0/s1
InChIKeyRUBPDDZDTSPLSD-WMZOPIPTSA-N
XLogP3.26
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5R)-N-(3-fluorophenyl)-7-(furan-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97370968
2-[(3R,5R)-3-(3-fluoroanilino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]acetic acid
CID 97486903
(3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486289
N-(3-fluorophenyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076704
(3S,5R)-N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97485859
N-(3-fluorophenyl)-7-[(1-methylimidazol-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131652465
7-(furan-2-ylmethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134071125
N-[(5S,9S)-2-[(3-fluorophenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]furan-2-carboxamide
CID 124780748
(4R)-9-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 98895334
9-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 131648640
(3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371010
7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131642908

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-(3-fluorophenyl)-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3S,5S)-N-(3-fluorophenyl)-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 97370963) is (3S,5S)-N-(3-fluorophenyl)-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3S,5S)-N-(3-fluorophenyl)-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3S,5S)-N-(3-fluorophenyl)-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is Fc1cccc(N[C@@H]2CO[C@@]3(CCN(Cc4ccco4)C3)C2)c1.
What is the InChIKey of (3S,5S)-N-(3-fluorophenyl)-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is RUBPDDZDTSPLSD-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H21FN2O2/c19-14-3-1-4-15(9-14)20-16-10-18(23-12-16)6-7-21(13-18)11-17-5-2-8-22-17/h1-5,8-9,16,20H,6-7,10-13H2/t16-,18-/m0/s1.
What are the key properties of (3S,5S)-N-(3-fluorophenyl)-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3S,5S)-N-(3-fluorophenyl)-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 316.38 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-N-(3-fluorophenyl)-7-(furan-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 97370963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).