(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C22H16ClFN2O3 — CID 45255110

IUPAC(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCOc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cc(Cl)ccc3F)ccc1O2
InChIInChI=1S/C22H16ClFN2O3/c1-27-14-4-7-20-17(10-14)22(11-28-21(25)26-22)16-8-12(2-6-19(16)29-20)15-9-13(23)3-5-18(15)24/h2-10H,11H2,1H3,(H2,25,26)/t22-/m0/s1
InChIKeyWIRKEQRUHLXVOQ-QFIPXVFZSA-N
MW410.83 g/mol
LogP4.85
Rot. Bonds2

About (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 45255110) has the molecular formula C22H16ClFN2O3 and a molecular weight of 410.83 g/mol. Its IUPAC name is (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID45255110
Molecular FormulaC22H16ClFN2O3
Molecular Weight410.83 g/mol
Exact Mass410.08
IUPAC Name(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCOc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cc(Cl)ccc3F)ccc1O2
InChIInChI=1S/C22H16ClFN2O3/c1-27-14-4-7-20-17(10-14)22(11-28-21(25)26-22)16-8-12(2-6-19(16)29-20)15-9-13(23)3-5-18(15)24/h2-10H,11H2,1H3,(H2,25,26)/t22-/m0/s1
InChIKeyWIRKEQRUHLXVOQ-QFIPXVFZSA-N
XLogP4.85
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2'-(2-fluoro-5-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 45256108
2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67247971
(4aS,5R,10aS)-7-(3-chloro-5-fluorophenyl)spiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-2'-amine
CID 67950143
(4aS,10R,10aR)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950205
(4aS,10R,10aS)-8-(3-chloro-5-fluorophenyl)-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-2'-amine
CID 67950244
2'-(3-chlorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 71453618
2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 71453620
4-[3-(3-chlorophenyl)phenyl]-4-(4-methoxyphenyl)-5H-1,3-oxazol-2-amine
CID 44193108
4-[3-(5-chloro-2-fluorophenyl)phenyl]-4-(4-methoxyphenyl)-5H-1,3-oxazol-2-amine
CID 44193111
2'-(2-chlorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67246237
2'-methoxy-7'-(3-methylphenyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67246553
2'-methoxy-7'-[3-(trifluoromethoxy)phenyl]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67246725

Frequently Asked Questions

What is the IUPAC name of (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 45255110) is (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cc(Cl)ccc3F)ccc1O2.
What is the InChIKey of (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is WIRKEQRUHLXVOQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H16ClFN2O3/c1-27-14-4-7-20-17(10-14)22(11-28-21(25)26-22)16-8-12(2-6-19(16)29-20)15-9-13(23)3-5-18(15)24/h2-10H,11H2,1H3,(H2,25,26)/t22-/m0/s1.
What are the key properties of (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 410.83 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 45255110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).