(4aS,10R,10aS)-2'-amino-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one

C15H16BrN3O3 — CID 56948455

IUPAC(4aS,10R,10aS)-2'-amino-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C15H16BrN3O3/c1-19-13(20)15(18-14(19)17)9-6-8(16)2-3-11(9)22-12-4-5-21-7-10(12)15/h2-3,6,10,12H,4-5,7H2,1H3,(H2,17,18)/t10-,12-,15-/m0/s1
InChIKeyOZENSZJUVFBIIA-WBIUFABUSA-N
MW366.22 g/mol
LogP1.23
Rot. Bonds

About (4aS,10R,10aS)-2'-amino-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one

(4aS,10R,10aS)-2'-amino-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (PubChem CID 56948455) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is (4aS,10R,10aS)-2'-amino-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(4aS,10R,10aS)-2'-amino-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
PubChem CID56948455
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name(4aS,10R,10aS)-2'-amino-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C15H16BrN3O3/c1-19-13(20)15(18-14(19)17)9-6-8(16)2-3-11(9)22-12-4-5-21-7-10(12)15/h2-3,6,10,12H,4-5,7H2,1H3,(H2,17,18)/t10-,12-,15-/m0/s1
InChIKeyOZENSZJUVFBIIA-WBIUFABUSA-N
XLogP1.23
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,10R,10aS)-2'-amino-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10R,10aS)-2'-amino-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The IUPAC name of (4aS,10R,10aS)-2'-amino-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one (CID 56948455) is (4aS,10R,10aS)-2'-amino-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one.
What is the SMILES notation for (4aS,10R,10aS)-2'-amino-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The canonical SMILES for (4aS,10R,10aS)-2'-amino-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one is CN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1O[C@H]1CCOC[C@@H]12.
What is the InChIKey of (4aS,10R,10aS)-2'-amino-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
The InChIKey is OZENSZJUVFBIIA-WBIUFABUSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c1-19-13(20)15(18-14(19)17)9-6-8(16)2-3-11(9)22-12-4-5-21-7-10(12)15/h2-3,6,10,12H,4-5,7H2,1H3,(H2,17,18)/t10-,12-,15-/m0/s1.
What are the key properties of (4aS,10R,10aS)-2'-amino-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one?
(4aS,10R,10aS)-2'-amino-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one has a molecular weight of 366.22 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10R,10aS)-2'-amino-8-bromo-3'-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,5'-imidazole]-4'-one is sourced from PubChem (CID 56948455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).