(5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C50H42Br3N5O10 — CID 158855477

IUPAC(5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCOc1ccc2c(c1)C1(COC(N)=N1)c1cc(Br)ccc1O2.COc1ccc2c(c1)[C@]1(COCC(=O)N1)c1cc(Br)ccc1O2.COc1ccc2c(c1)[C@]1(COCC(N)=N1)c1cc(Br)ccc1O2
InChIInChI=1S/C17H15BrN2O3.C17H14BrNO4.C16H13BrN2O3/c1-21-11-3-5-15-13(7-11)17(9-22-8-16(19)20-17)12-6-10(18)2-4-14(12)23-15;1-21-11-3-5-15-13(7-11)17(9-22-8-16(20)19-17)12-6-10(18)2-4-14(12)23-15;1-20-10-3-5-14-12(7-10)16(8-21-15(18)19-16)11-6-9(17)2-4-13(11)22-14/h2-7H,8-9H2,1H3,(H2,19,20);2-7H,8-9H2,1H3,(H,19,20);2-7H,8H2,1H3,(H2,18,19)/t2*17-;/m00./s1
InChIKeyIZZLZMPADDXDBF-OOZXSOIMSA-N
MW1112.62 g/mol
LogP9.30
Rot. Bonds3

About (5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

(5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 158855477) has the molecular formula C50H42Br3N5O10 and a molecular weight of 1112.62 g/mol. Its IUPAC name is (5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID158855477
Molecular FormulaC50H42Br3N5O10
Molecular Weight1112.62 g/mol
Exact Mass1109.05
IUPAC Name(5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESCOc1ccc2c(c1)C1(COC(N)=N1)c1cc(Br)ccc1O2.COc1ccc2c(c1)[C@]1(COCC(=O)N1)c1cc(Br)ccc1O2.COc1ccc2c(c1)[C@]1(COCC(N)=N1)c1cc(Br)ccc1O2
InChIInChI=1S/C17H15BrN2O3.C17H14BrNO4.C16H13BrN2O3/c1-21-11-3-5-15-13(7-11)17(9-22-8-16(19)20-17)12-6-10(18)2-4-14(12)23-15;1-21-11-3-5-15-13(7-11)17(9-22-8-16(20)19-17)12-6-10(18)2-4-14(12)23-15;1-20-10-3-5-14-12(7-10)16(8-21-15(18)19-16)11-6-9(17)2-4-13(11)22-14/h2-7H,8-9H2,1H3,(H2,19,20);2-7H,8-9H2,1H3,(H,19,20);2-7H,8H2,1H3,(H2,18,19)/t2*17-;/m00./s1
InChIKeyIZZLZMPADDXDBF-OOZXSOIMSA-N
XLogP9.30
TPSA188.93 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.62
LogP ≤ 59.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze (5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine with MolForge

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Related Compounds

2-amino-7'-bromospiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;tribromoborane
CID 158686493
2'-bromo-4'-fluoro-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one
CID 77292419
(5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine
CID 58465879
(5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine
CID 162041932
7'-bromo-3'-(2,2-dimethylpropoxy)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine
CID 67440041
7'-bromo-3'-(difluoromethoxy)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine
CID 67438255
2'-(2-chloro-3-pyridinyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 87503806
2'-bromo-8'-methoxy-2-methylspiro[5H-1,3-oxazole-4,11'-6H-benzo[c][1]benzoxepine]
CID 143958010
7'-bromo-2'-fluorospiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 67383035
(3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
CID 141263164
2'-(2-fluoro-3-methoxyphenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine;2,2,2-trifluoroacetic acid
CID 71492503
5-amino-7'-bromo-5'-fluorospiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol
CID 67437659

Frequently Asked Questions

What is the IUPAC name of (5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of (5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 158855477) is (5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for (5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for (5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is COc1ccc2c(c1)C1(COC(N)=N1)c1cc(Br)ccc1O2.COc1ccc2c(c1)[C@]1(COCC(=O)N1)c1cc(Br)ccc1O2.COc1ccc2c(c1)[C@]1(COCC(N)=N1)c1cc(Br)ccc1O2.
What is the InChIKey of (5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is IZZLZMPADDXDBF-OOZXSOIMSA-N. The full InChI is InChI=1S/C17H15BrN2O3.C17H14BrNO4.C16H13BrN2O3/c1-21-11-3-5-15-13(7-11)17(9-22-8-16(19)20-17)12-6-10(18)2-4-14(12)23-15;1-21-11-3-5-15-13(7-11)17(9-22-8-16(20)19-17)12-6-10(18)2-4-14(12)23-15;1-20-10-3-5-14-12(7-10)16(8-21-15(18)19-16)11-6-9(17)2-4-13(11)22-14/h2-7H,8-9H2,1H3,(H2,19,20);2-7H,8-9H2,1H3,(H,19,20);2-7H,8H2,1H3,(H2,18,19)/t2*17-;/m00./s1.
What are the key properties of (5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
(5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 1112.62 g/mol, XLogP of 9.30, 3 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2'-bromo-7'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5R)-2'-bromo-7'-methoxyspiro[morpholine-5,9'-xanthene]-3-one;2'-bromo-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 158855477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).