(3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine

C20H25FN4O — CID 97371888

IUPAC(3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCN(c1ncccn1)[C@H]1CO[C@]2(CCCN(Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C20H25FN4O/c1-24(19-22-9-3-10-23-19)18-12-20(26-14-18)8-2-11-25(15-20)13-16-4-6-17(21)7-5-16/h3-7,9-10,18H,2,8,11-15H2,1H3/t18-,20-/m1/s1
InChIKeyAXKOOQDIUGZTQP-UYAOXDASSA-N
MW356.44 g/mol
LogP2.88
Rot. Bonds4

About (3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine

(3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 97371888) has the molecular formula C20H25FN4O and a molecular weight of 356.44 g/mol. Its IUPAC name is (3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID97371888
Molecular FormulaC20H25FN4O
Molecular Weight356.44 g/mol
Exact Mass356.20
IUPAC Name(3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCN(c1ncccn1)[C@H]1CO[C@]2(CCCN(Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C20H25FN4O/c1-24(19-22-9-3-10-23-19)18-12-20(26-14-18)8-2-11-25(15-20)13-16-4-6-17(21)7-5-16/h3-7,9-10,18H,2,8,11-15H2,1H3/t18-,20-/m1/s1
InChIKeyAXKOOQDIUGZTQP-UYAOXDASSA-N
XLogP2.88
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131646650
(3R,5S)-9-[(4-methoxyphenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813764
(3R,5R)-9-(furan-3-ylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371884
(3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371886
N-methyl-9-[(5-methylfuran-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660258
N-methyl-9-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131657230
(3S,5S)-N-methyl-7-[(5-methylthiophen-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521817
N-methyl-7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131662354
(3R)-8-[(4-fluorophenyl)methyl]-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97371282
(3S,5R)-9-[(4-fluorophenyl)methyl]-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 124519890
N-methyl-9-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847204
(6S)-4-[(4-fluorophenyl)methyl]-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97396493

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 97371888) is (3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine is CN(c1ncccn1)[C@H]1CO[C@]2(CCCN(Cc3ccc(F)cc3)C2)C1.
What is the InChIKey of (3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is AXKOOQDIUGZTQP-UYAOXDASSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-24(19-22-9-3-10-23-19)18-12-20(26-14-18)8-2-11-25(15-20)13-16-4-6-17(21)7-5-16/h3-7,9-10,18H,2,8,11-15H2,1H3/t18-,20-/m1/s1.
What are the key properties of (3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine has a molecular weight of 356.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-9-[(4-fluorophenyl)methyl]-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 97371888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).