[(4aS,9aR)-6-bromo-3-oxo-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-4-yl] 3-(4-methoxyphenyl)propanoate

C21H20BrNO5 — CID 122215423

IUPAC[(4aS,9aR)-6-bromo-3-oxo-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-4-yl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)ON2C(=O)CO[C@@H]3Cc4ccc(Br)cc4[C@@H]32)cc1
InChIInChI=1S/C21H20BrNO5/c1-26-16-7-2-13(3-8-16)4-9-20(25)28-23-19(24)12-27-18-10-14-5-6-15(22)11-17(14)21(18)23/h2-3,5-8,11,18,21H,4,9-10,12H2,1H3/t18-,21+/m1/s1
InChIKeyRIEVLZQVYXMHSE-NQIIRXRSSA-N
MW446.30 g/mol
LogP3.37
Rot. Bonds5

About [(4aS,9aR)-6-bromo-3-oxo-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-4-yl] 3-(4-methoxyphenyl)propanoate

[(4aS,9aR)-6-bromo-3-oxo-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-4-yl] 3-(4-methoxyphenyl)propanoate (PubChem CID 122215423) has the molecular formula C21H20BrNO5 and a molecular weight of 446.30 g/mol. Its IUPAC name is [(4aS,9aR)-6-bromo-3-oxo-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-4-yl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[(4aS,9aR)-6-bromo-3-oxo-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-4-yl] 3-(4-methoxyphenyl)propanoate
PubChem CID122215423
Molecular FormulaC21H20BrNO5
Molecular Weight446.30 g/mol
Exact Mass445.05
IUPAC Name[(4aS,9aR)-6-bromo-3-oxo-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-4-yl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)ON2C(=O)CO[C@@H]3Cc4ccc(Br)cc4[C@@H]32)cc1
InChIInChI=1S/C21H20BrNO5/c1-26-16-7-2-13(3-8-16)4-9-20(25)28-23-19(24)12-27-18-10-14-5-6-15(22)11-17(14)21(18)23/h2-3,5-8,11,18,21H,4,9-10,12H2,1H3/t18-,21+/m1/s1
InChIKeyRIEVLZQVYXMHSE-NQIIRXRSSA-N
XLogP3.37
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,9aR)-6-bromo-3-oxo-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-4-yl] 3-(4-methoxyphenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,9aR)-6-bromo-3-oxo-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-4-yl] 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [(4aS,9aR)-6-bromo-3-oxo-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-4-yl] 3-(4-methoxyphenyl)propanoate (CID 122215423) is [(4aS,9aR)-6-bromo-3-oxo-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-4-yl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [(4aS,9aR)-6-bromo-3-oxo-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-4-yl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [(4aS,9aR)-6-bromo-3-oxo-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-4-yl] 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)ON2C(=O)CO[C@@H]3Cc4ccc(Br)cc4[C@@H]32)cc1.
What is the InChIKey of [(4aS,9aR)-6-bromo-3-oxo-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-4-yl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is RIEVLZQVYXMHSE-NQIIRXRSSA-N. The full InChI is InChI=1S/C21H20BrNO5/c1-26-16-7-2-13(3-8-16)4-9-20(25)28-23-19(24)12-27-18-10-14-5-6-15(22)11-17(14)21(18)23/h2-3,5-8,11,18,21H,4,9-10,12H2,1H3/t18-,21+/m1/s1.
What are the key properties of [(4aS,9aR)-6-bromo-3-oxo-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-4-yl] 3-(4-methoxyphenyl)propanoate?
[(4aS,9aR)-6-bromo-3-oxo-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-4-yl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 446.30 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9aR)-6-bromo-3-oxo-9,9a-dihydro-4aH-indeno[2,1-b][1,4]oxazin-4-yl] 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 122215423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).