2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]-N-methylacetamide;1-methylpyrrolidine

C33H41N3O4 — CID 143616008

IUPAC2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]-N-methylacetamide;1-methylpyrrolidine
SMILESCN1CCCC1.COc1cccc(-c2ccc(C(C)N(C)C(=O)CN3C(=O)COc4cc(C)c(C)cc43)cc2)c1
InChIInChI=1S/C28H30N2O4.C5H11N/c1-18-13-25-26(14-19(18)2)34-17-28(32)30(25)16-27(31)29(4)20(3)21-9-11-22(12-10-21)23-7-6-8-24(15-23)33-5;1-6-4-2-3-5-6/h6-15,20H,16-17H2,1-5H3;2-5H2,1H3
InChIKeyHNDBJWOYOZZPGQ-UHFFFAOYSA-N
MW543.71 g/mol
LogP5.64
Rot. Bonds6

About 2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]-N-methylacetamide;1-methylpyrrolidine

2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]-N-methylacetamide;1-methylpyrrolidine (PubChem CID 143616008) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is 2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]-N-methylacetamide;1-methylpyrrolidine.

Molecular Properties

Compound Name2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]-N-methylacetamide;1-methylpyrrolidine
PubChem CID143616008
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC Name2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]-N-methylacetamide;1-methylpyrrolidine
SMILESCN1CCCC1.COc1cccc(-c2ccc(C(C)N(C)C(=O)CN3C(=O)COc4cc(C)c(C)cc43)cc2)c1
InChIInChI=1S/C28H30N2O4.C5H11N/c1-18-13-25-26(14-19(18)2)34-17-28(32)30(25)16-27(31)29(4)20(3)21-9-11-22(12-10-21)23-7-6-8-24(15-23)33-5;1-6-4-2-3-5-6/h6-15,20H,16-17H2,1-5H3;2-5H2,1H3
InChIKeyHNDBJWOYOZZPGQ-UHFFFAOYSA-N
XLogP5.64
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]-N-methylacetamide;1-methylpyrrolidine?
The IUPAC name of 2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]-N-methylacetamide;1-methylpyrrolidine (CID 143616008) is 2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]-N-methylacetamide;1-methylpyrrolidine.
What is the SMILES notation for 2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]-N-methylacetamide;1-methylpyrrolidine?
The canonical SMILES for 2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]-N-methylacetamide;1-methylpyrrolidine is CN1CCCC1.COc1cccc(-c2ccc(C(C)N(C)C(=O)CN3C(=O)COc4cc(C)c(C)cc43)cc2)c1.
What is the InChIKey of 2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]-N-methylacetamide;1-methylpyrrolidine?
The InChIKey is HNDBJWOYOZZPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4.C5H11N/c1-18-13-25-26(14-19(18)2)34-17-28(32)30(25)16-27(31)29(4)20(3)21-9-11-22(12-10-21)23-7-6-8-24(15-23)33-5;1-6-4-2-3-5-6/h6-15,20H,16-17H2,1-5H3;2-5H2,1H3.
What are the key properties of 2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]-N-methylacetamide;1-methylpyrrolidine?
2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]-N-methylacetamide;1-methylpyrrolidine has a molecular weight of 543.71 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-methoxyphenyl)phenyl]ethyl]-N-methylacetamide;1-methylpyrrolidine is sourced from PubChem (CID 143616008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).