2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide

C31H34Cl2N4O3 — CID 46847810

IUPAC2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCN(C)c1ccc(-c2ccc(C(CN3CCCC3)N(C)C(=O)CN3C(=O)COc4cc(Cl)c(Cl)cc43)cc2)cc1
InChIInChI=1S/C31H34Cl2N4O3/c1-34(2)24-12-10-22(11-13-24)21-6-8-23(9-7-21)28(18-36-14-4-5-15-36)35(3)30(38)19-37-27-16-25(32)26(33)17-29(27)40-20-31(37)39/h6-13,16-17,28H,4-5,14-15,18-20H2,1-3H3
InChIKeyMDQSOBBEQWIIAR-UHFFFAOYSA-N
MW581.54 g/mol
LogP5.75
Rot. Bonds8

About 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (PubChem CID 46847810) has the molecular formula C31H34Cl2N4O3 and a molecular weight of 581.54 g/mol. Its IUPAC name is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
PubChem CID46847810
Molecular FormulaC31H34Cl2N4O3
Molecular Weight581.54 g/mol
Exact Mass580.20
IUPAC Name2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
SMILESCN(C)c1ccc(-c2ccc(C(CN3CCCC3)N(C)C(=O)CN3C(=O)COc4cc(Cl)c(Cl)cc43)cc2)cc1
InChIInChI=1S/C31H34Cl2N4O3/c1-34(2)24-12-10-22(11-13-24)21-6-8-23(9-7-21)28(18-36-14-4-5-15-36)35(3)30(38)19-37-27-16-25(32)26(33)17-29(27)40-20-31(37)39/h6-13,16-17,28H,4-5,14-15,18-20H2,1-3H3
InChIKeyMDQSOBBEQWIIAR-UHFFFAOYSA-N
XLogP5.75
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.54
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide (CID 46847810) is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The canonical SMILES for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is CN(C)c1ccc(-c2ccc(C(CN3CCCC3)N(C)C(=O)CN3C(=O)COc4cc(Cl)c(Cl)cc43)cc2)cc1.
What is the InChIKey of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
The InChIKey is MDQSOBBEQWIIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N4O3/c1-34(2)24-12-10-22(11-13-24)21-6-8-23(9-7-21)28(18-36-14-4-5-15-36)35(3)30(38)19-37-27-16-25(32)26(33)17-29(27)40-20-31(37)39/h6-13,16-17,28H,4-5,14-15,18-20H2,1-3H3.
What are the key properties of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide?
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide has a molecular weight of 581.54 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide is sourced from PubChem (CID 46847810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).