(1S,4S)-5-(6-fluoro-5-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane

C13H17FN2O — CID 169034120

IUPAC(1S,4S)-5-(6-fluoro-5-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)c1ccc(N2C[C@@H]3C[C@H]2CO3)nc1F
InChIInChI=1S/C13H17FN2O/c1-8(2)11-3-4-12(15-13(11)14)16-6-10-5-9(16)7-17-10/h3-4,8-10H,5-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyKSKOMMAOEYPCGU-UWVGGRQHSA-N
MW236.29 g/mol
LogP2.32
Rot. Bonds2

About (1S,4S)-5-(6-fluoro-5-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-(6-fluoro-5-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 169034120) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is (1S,4S)-5-(6-fluoro-5-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-(6-fluoro-5-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID169034120
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name(1S,4S)-5-(6-fluoro-5-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)c1ccc(N2C[C@@H]3C[C@H]2CO3)nc1F
InChIInChI=1S/C13H17FN2O/c1-8(2)11-3-4-12(15-13(11)14)16-6-10-5-9(16)7-17-10/h3-4,8-10H,5-7H2,1-2H3/t9-,10-/m0/s1
InChIKeyKSKOMMAOEYPCGU-UWVGGRQHSA-N
XLogP2.32
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3S)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyridine
CID 97391990
3-(Methoxymethyl)-8-(6-methyl-2-pyridinyl)-2-propan-2-yl-2,8-diazaspiro[4.5]decane
CID 118746630
[2-(2,6-Dimethylmorpholin-4-yl)-6-fluoro-3-pyridinyl]methanol
CID 67318849
(2-((2R,6S)-2,6-dimethylmorpholino)-6-fluoropyridin-3-yl)methanol
CID 67318853
2-Fluoro-3-(1-fluoroethenyl)-6-[2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]pyridine
CID 91548352
2-Methyl-4-[6-methyl-5-(trifluoromethyl)pyridin-2-yl]morpholine
CID 118899233
4-[3-Propan-2-yl-6-(trifluoromethyl)pyridin-2-yl]morpholine
CID 146382763
5-[1-[[2-(trifluoromethyl)phenyl]methyl]-2H-pyrido[2,3-d]pyrimidin-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 154026708
4-(6-Fluoro-4-methyl-2-pyridinyl)morpholine
CID 155160454
2-Methyl-4-[6-propan-2-yl-5-(trifluoromethyl)-2-pyridinyl]morpholine
CID 155161747
4,4-Difluoro-1-(4-methyl-6-morpholin-4-yl-2-pyridinyl)pyrrolidin-3-ol
CID 156315755
4-[6-(3-Fluoropyrrolidin-1-yl)-4-methyl-2-pyridinyl]morpholine
CID 156315773

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-(6-fluoro-5-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-(6-fluoro-5-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 169034120) is (1S,4S)-5-(6-fluoro-5-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-(6-fluoro-5-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-(6-fluoro-5-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane is CC(C)c1ccc(N2C[C@@H]3C[C@H]2CO3)nc1F.
What is the InChIKey of (1S,4S)-5-(6-fluoro-5-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is KSKOMMAOEYPCGU-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-8(2)11-3-4-12(15-13(11)14)16-6-10-5-9(16)7-17-10/h3-4,8-10H,5-7H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of (1S,4S)-5-(6-fluoro-5-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-(6-fluoro-5-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 236.29 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-(6-fluoro-5-propan-2-yl-2-pyridinyl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 169034120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).