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

C16H23FN4O — CID 98780285

IUPAC(1S,4R,7S)-2-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-2-azabicyclo[2.2.1]heptane
SMILESFc1cnc(N2C[C@H]3CC[C@H]2[C@H]3OCCN2CCCC2)nc1
InChIInChI=1S/C16H23FN4O/c17-13-9-18-16(19-10-13)21-11-12-3-4-14(21)15(12)22-8-7-20-5-1-2-6-20/h9-10,12,14-15H,1-8,11H2/t12-,14+,15+/m1/s1
InChIKeyXBGKGOMSRVYMPT-SNPRPXQTSA-N
MW306.38 g/mol
LogP1.70
Rot. Bonds5

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

(1S,4R,7S)-2-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-2-azabicyclo[2.2.1]heptane (PubChem CID 98780285) has the molecular formula C16H23FN4O and a molecular weight of 306.38 g/mol. Its IUPAC name is (1S,4R,7S)-2-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R,7S)-2-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-2-azabicyclo[2.2.1]heptane
PubChem CID98780285
Molecular FormulaC16H23FN4O
Molecular Weight306.38 g/mol
Exact Mass306.19
IUPAC Name(1S,4R,7S)-2-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-2-azabicyclo[2.2.1]heptane
SMILESFc1cnc(N2C[C@H]3CC[C@H]2[C@H]3OCCN2CCCC2)nc1
InChIInChI=1S/C16H23FN4O/c17-13-9-18-16(19-10-13)21-11-12-3-4-14(21)15(12)22-8-7-20-5-1-2-6-20/h9-10,12,14-15H,1-8,11H2/t12-,14+,15+/m1/s1
InChIKeyXBGKGOMSRVYMPT-SNPRPXQTSA-N
XLogP1.70
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(5R,9R)-2-(5-fluoropyrimidin-2-yl)-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane
CID 97475584
2-(5-Fluoropyrimidin-2-yl)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptane
CID 131652268
8-(5-Fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 131660931
(3R,3aS,7aR)-3-(cyclopentylmethoxy)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366185
(3R,5R)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371846
(3S,5R)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371847
(3R,5S)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371848
(3S,5S)-9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371849
(3S)-8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 97385578
(3R)-8-(5-fluoropyrimidin-2-yl)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decane
CID 97385579
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S)-2-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R,7S)-2-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-2-azabicyclo[2.2.1]heptane (CID 98780285) is (1S,4R,7S)-2-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R,7S)-2-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R,7S)-2-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-2-azabicyclo[2.2.1]heptane is Fc1cnc(N2C[C@H]3CC[C@H]2[C@H]3OCCN2CCCC2)nc1.
What is the InChIKey of (1S,4R,7S)-2-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-2-azabicyclo[2.2.1]heptane?
The InChIKey is XBGKGOMSRVYMPT-SNPRPXQTSA-N. The full InChI is InChI=1S/C16H23FN4O/c17-13-9-18-16(19-10-13)21-11-12-3-4-14(21)15(12)22-8-7-20-5-1-2-6-20/h9-10,12,14-15H,1-8,11H2/t12-,14+,15+/m1/s1.
What are the key properties of (1S,4R,7S)-2-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-2-azabicyclo[2.2.1]heptane?
(1S,4R,7S)-2-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-2-azabicyclo[2.2.1]heptane has a molecular weight of 306.38 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S)-2-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 98780285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).