N-[(2,3-dimethoxyphenyl)methyl]-2-[(2R)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide

C27H30N2O6 — CID 1455941

IUPACN-[(2,3-dimethoxyphenyl)methyl]-2-[(2R)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCC[C@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccco2)Cc2cccc(OC)c2OC)C1=O
InChIInChI=1S/C27H30N2O6/c1-5-22-27(31)29(21-14-18(2)11-12-23(21)35-22)17-25(30)28(16-20-9-7-13-34-20)15-19-8-6-10-24(32-3)26(19)33-4/h6-14,22H,5,15-17H2,1-4H3/t22-/m1/s1
InChIKeyINWZAZANNGRASU-JOCHJYFZSA-N
MW478.55 g/mol
LogP4.34
Rot. Bonds9

About N-[(2,3-dimethoxyphenyl)methyl]-2-[(2R)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide

N-[(2,3-dimethoxyphenyl)methyl]-2-[(2R)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 1455941) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-[(2R)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-2-[(2R)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID1455941
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-2-[(2R)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCC[C@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccco2)Cc2cccc(OC)c2OC)C1=O
InChIInChI=1S/C27H30N2O6/c1-5-22-27(31)29(21-14-18(2)11-12-23(21)35-22)17-25(30)28(16-20-9-7-13-34-20)15-19-8-6-10-24(32-3)26(19)33-4/h6-14,22H,5,15-17H2,1-4H3/t22-/m1/s1
InChIKeyINWZAZANNGRASU-JOCHJYFZSA-N
XLogP4.34
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[(2R)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[(2R)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide (CID 1455941) is N-[(2,3-dimethoxyphenyl)methyl]-2-[(2R)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-[(2R)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-[(2R)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide is CC[C@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccco2)Cc2cccc(OC)c2OC)C1=O.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-[(2R)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is INWZAZANNGRASU-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-5-22-27(31)29(21-14-18(2)11-12-23(21)35-22)17-25(30)28(16-20-9-7-13-34-20)15-19-8-6-10-24(32-3)26(19)33-4/h6-14,22H,5,15-17H2,1-4H3/t22-/m1/s1.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-[(2R)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide?
N-[(2,3-dimethoxyphenyl)methyl]-2-[(2R)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 478.55 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-2-[(2R)-2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 1455941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).