(6S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-6-methyl-4-oxa-7-azaspiro[2.5]octane

C11H13ClFN3O — CID 172608350

IUPAC(6S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-6-methyl-4-oxa-7-azaspiro[2.5]octane
SMILESC[C@H]1COC2(CC2)CN1c1nc(Cl)ncc1F
InChIInChI=1S/C11H13ClFN3O/c1-7-5-17-11(2-3-11)6-16(7)9-8(13)4-14-10(12)15-9/h4,7H,2-3,5-6H2,1H3/t7-/m0/s1
InChIKeyBCBAQSWNRVUPLC-ZETCQYMHSA-N
MW257.70 g/mol
LogP2.03
Rot. Bonds1

About (6S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-6-methyl-4-oxa-7-azaspiro[2.5]octane

(6S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-6-methyl-4-oxa-7-azaspiro[2.5]octane (PubChem CID 172608350) has the molecular formula C11H13ClFN3O and a molecular weight of 257.70 g/mol. Its IUPAC name is (6S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-6-methyl-4-oxa-7-azaspiro[2.5]octane.

Molecular Properties

Compound Name(6S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-6-methyl-4-oxa-7-azaspiro[2.5]octane
PubChem CID172608350
Molecular FormulaC11H13ClFN3O
Molecular Weight257.70 g/mol
Exact Mass257.07
IUPAC Name(6S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-6-methyl-4-oxa-7-azaspiro[2.5]octane
SMILESC[C@H]1COC2(CC2)CN1c1nc(Cl)ncc1F
InChIInChI=1S/C11H13ClFN3O/c1-7-5-17-11(2-3-11)6-16(7)9-8(13)4-14-10(12)15-9/h4,7H,2-3,5-6H2,1H3/t7-/m0/s1
InChIKeyBCBAQSWNRVUPLC-ZETCQYMHSA-N
XLogP2.03
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-6-methyl-4-oxa-7-azaspiro[2.5]octane?
The IUPAC name of (6S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-6-methyl-4-oxa-7-azaspiro[2.5]octane (CID 172608350) is (6S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-6-methyl-4-oxa-7-azaspiro[2.5]octane.
What is the SMILES notation for (6S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-6-methyl-4-oxa-7-azaspiro[2.5]octane?
The canonical SMILES for (6S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-6-methyl-4-oxa-7-azaspiro[2.5]octane is C[C@H]1COC2(CC2)CN1c1nc(Cl)ncc1F.
What is the InChIKey of (6S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-6-methyl-4-oxa-7-azaspiro[2.5]octane?
The InChIKey is BCBAQSWNRVUPLC-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13ClFN3O/c1-7-5-17-11(2-3-11)6-16(7)9-8(13)4-14-10(12)15-9/h4,7H,2-3,5-6H2,1H3/t7-/m0/s1.
What are the key properties of (6S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-6-methyl-4-oxa-7-azaspiro[2.5]octane?
(6S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-6-methyl-4-oxa-7-azaspiro[2.5]octane has a molecular weight of 257.70 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-(2-chloro-5-fluoropyrimidin-4-yl)-6-methyl-4-oxa-7-azaspiro[2.5]octane is sourced from PubChem (CID 172608350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).