(1R,4S,7S)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane

C13H16FN3O — CID 124869145

IUPAC(1R,4S,7S)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane
SMILESC=CCO[C@H]1[C@H]2CC[C@H]1N(c1ncc(F)cn1)C2
InChIInChI=1S/C13H16FN3O/c1-2-5-18-12-9-3-4-11(12)17(8-9)13-15-6-10(14)7-16-13/h2,6-7,9,11-12H,1,3-5,8H2/t9-,11+,12-/m0/s1
InChIKeyGGTMXLINXXEPIF-WCQGTBRESA-N
MW249.29 g/mol
LogP1.79
Rot. Bonds4

About (1R,4S,7S)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane

(1R,4S,7S)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane (PubChem CID 124869145) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is (1R,4S,7S)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S,7S)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane
PubChem CID124869145
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name(1R,4S,7S)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane
SMILESC=CCO[C@H]1[C@H]2CC[C@H]1N(c1ncc(F)cn1)C2
InChIInChI=1S/C13H16FN3O/c1-2-5-18-12-9-3-4-11(12)17(8-9)13-15-6-10(14)7-16-13/h2,6-7,9,11-12H,1,3-5,8H2/t9-,11+,12-/m0/s1
InChIKeyGGTMXLINXXEPIF-WCQGTBRESA-N
XLogP1.79
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aR,7aS)-6-(cyclopentylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510737
2-(5-Fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane
CID 131652268
(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(imidazol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97403624
(3R)-8-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97450564
(3S)-8-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97450565
(3R)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane
CID 97475083
(3S)-8-(5-fluoropyrimidin-2-yl)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane
CID 97475084
(3R)-3-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane
CID 97483213
(3S)-3-(cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane
CID 97483214
(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97949961
(3R)-8-(5-fluoropyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 98776800
(3S)-8-(5-fluoropyrimidin-2-yl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 98776801

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S,7S)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane (CID 124869145) is (1R,4S,7S)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S,7S)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S,7S)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane is C=CCO[C@H]1[C@H]2CC[C@H]1N(c1ncc(F)cn1)C2.
What is the InChIKey of (1R,4S,7S)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane?
The InChIKey is GGTMXLINXXEPIF-WCQGTBRESA-N. The full InChI is InChI=1S/C13H16FN3O/c1-2-5-18-12-9-3-4-11(12)17(8-9)13-15-6-10(14)7-16-13/h2,6-7,9,11-12H,1,3-5,8H2/t9-,11+,12-/m0/s1.
What are the key properties of (1R,4S,7S)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane?
(1R,4S,7S)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane has a molecular weight of 249.29 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S)-2-(5-fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 124869145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).