2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide

C24H27Cl2N3O4 — CID 123467633

IUPAC2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide
SMILESCc1ccc(C(CN2CCOCC2)N(C)C(=O)CN2C(=O)COc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C24H27Cl2N3O4/c1-16-3-5-17(6-4-16)21(13-28-7-9-32-10-8-28)27(2)23(30)14-29-20-11-18(25)19(26)12-22(20)33-15-24(29)31/h3-6,11-12,21H,7-10,13-15H2,1-2H3
InChIKeyMQKKEGCIMBGEGK-UHFFFAOYSA-N
MW492.40 g/mol
LogP3.56
Rot. Bonds6

About 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide (PubChem CID 123467633) has the molecular formula C24H27Cl2N3O4 and a molecular weight of 492.40 g/mol. Its IUPAC name is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide.

Molecular Properties

Compound Name2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide
PubChem CID123467633
Molecular FormulaC24H27Cl2N3O4
Molecular Weight492.40 g/mol
Exact Mass491.14
IUPAC Name2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide
SMILESCc1ccc(C(CN2CCOCC2)N(C)C(=O)CN2C(=O)COc3cc(Cl)c(Cl)cc32)cc1
InChIInChI=1S/C24H27Cl2N3O4/c1-16-3-5-17(6-4-16)21(13-28-7-9-32-10-8-28)27(2)23(30)14-29-20-11-18(25)19(26)12-22(20)33-15-24(29)31/h3-6,11-12,21H,7-10,13-15H2,1-2H3
InChIKeyMQKKEGCIMBGEGK-UHFFFAOYSA-N
XLogP3.56
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 53.56
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-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide?
The IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide (CID 123467633) is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide.
What is the SMILES notation for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide?
The canonical SMILES for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide is Cc1ccc(C(CN2CCOCC2)N(C)C(=O)CN2C(=O)COc3cc(Cl)c(Cl)cc32)cc1.
What is the InChIKey of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide?
The InChIKey is MQKKEGCIMBGEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O4/c1-16-3-5-17(6-4-16)21(13-28-7-9-32-10-8-28)27(2)23(30)14-29-20-11-18(25)19(26)12-22(20)33-15-24(29)31/h3-6,11-12,21H,7-10,13-15H2,1-2H3.
What are the key properties of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide?
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide has a molecular weight of 492.40 g/mol, XLogP of 3.56, 6 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-methyl-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide is sourced from PubChem (CID 123467633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).