7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine

C20H18ClF2N3O2 — CID 67950034

IUPAC7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine
SMILESNC1=NC2(CO1)c1cc(-c3cncc(Cl)c3)ccc1OC1CCC(F)(F)CC12
InChIInChI=1S/C20H18ClF2N3O2/c21-13-5-12(8-25-9-13)11-1-2-16-14(6-11)20(10-27-18(24)26-20)15-7-19(22,23)4-3-17(15)28-16/h1-2,5-6,8-9,15,17H,3-4,7,10H2,(H2,24,26)
InChIKeyLITRRVNESGFZSL-UHFFFAOYSA-N
MW405.83 g/mol
LogP4.14
Rot. Bonds1

About 7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine

7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine (PubChem CID 67950034) has the molecular formula C20H18ClF2N3O2 and a molecular weight of 405.83 g/mol. Its IUPAC name is 7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine
PubChem CID67950034
Molecular FormulaC20H18ClF2N3O2
Molecular Weight405.83 g/mol
Exact Mass405.11
IUPAC Name7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine
SMILESNC1=NC2(CO1)c1cc(-c3cncc(Cl)c3)ccc1OC1CCC(F)(F)CC12
InChIInChI=1S/C20H18ClF2N3O2/c21-13-5-12(8-25-9-13)11-1-2-16-14(6-11)20(10-27-18(24)26-20)15-7-19(22,23)4-3-17(15)28-16/h1-2,5-6,8-9,15,17H,3-4,7,10H2,(H2,24,26)
InChIKeyLITRRVNESGFZSL-UHFFFAOYSA-N
XLogP4.14
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine?
The IUPAC name of 7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine (CID 67950034) is 7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine.
What is the SMILES notation for 7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine?
The canonical SMILES for 7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine is NC1=NC2(CO1)c1cc(-c3cncc(Cl)c3)ccc1OC1CCC(F)(F)CC12.
What is the InChIKey of 7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine?
The InChIKey is LITRRVNESGFZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O2/c21-13-5-12(8-25-9-13)11-1-2-16-14(6-11)20(10-27-18(24)26-20)15-7-19(22,23)4-3-17(15)28-16/h1-2,5-6,8-9,15,17H,3-4,7,10H2,(H2,24,26).
What are the key properties of 7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine?
7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine has a molecular weight of 405.83 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-3-pyridinyl)-2,2-difluorospiro[3,4,4a,9a-tetrahydro-1H-xanthene-9,4'-5H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 67950034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).