(3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

C19H21F2N3O — CID 124519867

IUPAC(3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESFc1ccc(CN2CC[C@]3(C[C@H](Nc4ncccc4F)CO3)C2)cc1
InChIInChI=1S/C19H21F2N3O/c20-15-5-3-14(4-6-15)11-24-9-7-19(13-24)10-16(12-25-19)23-18-17(21)2-1-8-22-18/h1-6,8,16H,7,9-13H2,(H,22,23)/t16-,19-/m0/s1
InChIKeyVFYGVLVBNRIIJU-LPHOPBHVSA-N
MW345.39 g/mol
LogP3.21
Rot. Bonds4

About (3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 124519867) has the molecular formula C19H21F2N3O and a molecular weight of 345.39 g/mol. Its IUPAC name is (3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID124519867
Molecular FormulaC19H21F2N3O
Molecular Weight345.39 g/mol
Exact Mass345.17
IUPAC Name(3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESFc1ccc(CN2CC[C@]3(C[C@H](Nc4ncccc4F)CO3)C2)cc1
InChIInChI=1S/C19H21F2N3O/c20-15-5-3-14(4-6-15)11-24-9-7-19(13-24)10-16(12-25-19)23-18-17(21)2-1-8-22-18/h1-6,8,16H,7,9-13H2,(H,22,23)/t16-,19-/m0/s1
InChIKeyVFYGVLVBNRIIJU-LPHOPBHVSA-N
XLogP3.21
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-N-(3-fluoro-2-pyridinyl)-7-(thiophen-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486151
7-[(4-fluorophenyl)methyl]-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131645238
(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
(3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778038
(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
(3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521736
7-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131646650
N-(3-fluoro-2-pyridinyl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 171696681
N-(3-fluoro-2-pyridinyl)-7-(5-methylpyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131651435
1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-3-hydroxypropan-1-one
CID 97486977

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 124519867) is (3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is Fc1ccc(CN2CC[C@]3(C[C@H](Nc4ncccc4F)CO3)C2)cc1.
What is the InChIKey of (3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is VFYGVLVBNRIIJU-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H21F2N3O/c20-15-5-3-14(4-6-15)11-24-9-7-19(13-24)10-16(12-25-19)23-18-17(21)2-1-8-22-18/h1-6,8,16H,7,9-13H2,(H,22,23)/t16-,19-/m0/s1.
What are the key properties of (3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 345.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-7-[(4-fluorophenyl)methyl]-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 124519867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).