(5S)-2'-bromo-4'-fluoro-7'-methylspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine

C17H14BrFN2O2 — CID 58465886

IUPAC(5S)-2'-bromo-4'-fluoro-7'-methylspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine
SMILESCc1ccc2c(c1)[C@@]1(COCC(N)=N1)c1cc(Br)cc(F)c1O2
InChIInChI=1S/C17H14BrFN2O2/c1-9-2-3-14-11(4-9)17(8-22-7-15(20)21-17)12-5-10(18)6-13(19)16(12)23-14/h2-6H,7-8H2,1H3,(H2,20,21)/t17-/m0/s1
InChIKeyABRPQVKGCPLCAR-KRWDZBQOSA-N
MW377.21 g/mol
LogP3.63
Rot. Bonds

About (5S)-2'-bromo-4'-fluoro-7'-methylspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine

(5S)-2'-bromo-4'-fluoro-7'-methylspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine (PubChem CID 58465886) has the molecular formula C17H14BrFN2O2 and a molecular weight of 377.21 g/mol. Its IUPAC name is (5S)-2'-bromo-4'-fluoro-7'-methylspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine.

Molecular Properties

Compound Name(5S)-2'-bromo-4'-fluoro-7'-methylspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine
PubChem CID58465886
Molecular FormulaC17H14BrFN2O2
Molecular Weight377.21 g/mol
Exact Mass376.02
IUPAC Name(5S)-2'-bromo-4'-fluoro-7'-methylspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine
SMILESCc1ccc2c(c1)[C@@]1(COCC(N)=N1)c1cc(Br)cc(F)c1O2
InChIInChI=1S/C17H14BrFN2O2/c1-9-2-3-14-11(4-9)17(8-22-7-15(20)21-17)12-5-10(18)6-13(19)16(12)23-14/h2-6H,7-8H2,1H3,(H2,20,21)/t17-/m0/s1
InChIKeyABRPQVKGCPLCAR-KRWDZBQOSA-N
XLogP3.63
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-2'-bromo-4'-fluoro-7'-methylspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine?
The IUPAC name of (5S)-2'-bromo-4'-fluoro-7'-methylspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine (CID 58465886) is (5S)-2'-bromo-4'-fluoro-7'-methylspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine.
What is the SMILES notation for (5S)-2'-bromo-4'-fluoro-7'-methylspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine?
The canonical SMILES for (5S)-2'-bromo-4'-fluoro-7'-methylspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine is Cc1ccc2c(c1)[C@@]1(COCC(N)=N1)c1cc(Br)cc(F)c1O2.
What is the InChIKey of (5S)-2'-bromo-4'-fluoro-7'-methylspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine?
The InChIKey is ABRPQVKGCPLCAR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H14BrFN2O2/c1-9-2-3-14-11(4-9)17(8-22-7-15(20)21-17)12-5-10(18)6-13(19)16(12)23-14/h2-6H,7-8H2,1H3,(H2,20,21)/t17-/m0/s1.
What are the key properties of (5S)-2'-bromo-4'-fluoro-7'-methylspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine?
(5S)-2'-bromo-4'-fluoro-7'-methylspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine has a molecular weight of 377.21 g/mol, XLogP of 3.63, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2'-bromo-4'-fluoro-7'-methylspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine is sourced from PubChem (CID 58465886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).