2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide

C30H31Cl2N3O3 — CID 57418642

IUPAC2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide
SMILESCN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(C)(CN1CCCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H31Cl2N3O3/c1-30(20-34-14-6-7-15-34,23-12-10-22(11-13-23)21-8-4-3-5-9-21)33(2)28(36)18-35-26-16-24(31)25(32)17-27(26)38-19-29(35)37/h3-5,8-13,16-17H,6-7,14-15,18-20H2,1-2H3
InChIKeyKYAWIZXZLOFCCY-UHFFFAOYSA-N
MW552.50 g/mol
LogP5.86
Rot. Bonds7

About 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide (PubChem CID 57418642) has the molecular formula C30H31Cl2N3O3 and a molecular weight of 552.50 g/mol. Its IUPAC name is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide
PubChem CID57418642
Molecular FormulaC30H31Cl2N3O3
Molecular Weight552.50 g/mol
Exact Mass551.17
IUPAC Name2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide
SMILESCN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(C)(CN1CCCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C30H31Cl2N3O3/c1-30(20-34-14-6-7-15-34,23-12-10-22(11-13-23)21-8-4-3-5-9-21)33(2)28(36)18-35-26-16-24(31)25(32)17-27(26)38-19-29(35)37/h3-5,8-13,16-17H,6-7,14-15,18-20H2,1-2H3
InChIKeyKYAWIZXZLOFCCY-UHFFFAOYSA-N
XLogP5.86
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.50
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-[2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide?
The IUPAC name of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide (CID 57418642) is 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide.
What is the SMILES notation for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide?
The canonical SMILES for 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide is CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(C)(CN1CCCC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide?
The InChIKey is KYAWIZXZLOFCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O3/c1-30(20-34-14-6-7-15-34,23-12-10-22(11-13-23)21-8-4-3-5-9-21)33(2)28(36)18-35-26-16-24(31)25(32)17-27(26)38-19-29(35)37/h3-5,8-13,16-17H,6-7,14-15,18-20H2,1-2H3.
What are the key properties of 2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide?
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide has a molecular weight of 552.50 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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-[2-(4-phenylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide is sourced from PubChem (CID 57418642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).