6,7-dichloro-4-ethyl-1,4-benzoxazin-3-one;N-[4-[3-[1-[formyl(methyl)amino]-2-pyrrolidin-1-ylethyl]phenyl]phenyl]acetamide

C32H36Cl2N4O4 — CID 143616013

IUPAC6,7-dichloro-4-ethyl-1,4-benzoxazin-3-one;N-[4-[3-[1-[formyl(methyl)amino]-2-pyrrolidin-1-ylethyl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cccc(C(CN3CCCC3)N(C)C=O)c2)cc1.CCN1C(=O)COc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C22H27N3O2.C10H9Cl2NO2/c1-17(27)23-21-10-8-18(9-11-21)19-6-5-7-20(14-19)22(24(2)16-26)15-25-12-3-4-13-25;1-2-13-8-3-6(11)7(12)4-9(8)15-5-10(13)14/h5-11,14,16,22H,3-4,12-13,15H2,1-2H3,(H,23,27);3-4H,2,5H2,1H3
InChIKeyXOVOVUFSTJWIEA-UHFFFAOYSA-N
MW611.57 g/mol
LogP6.28
Rot. Bonds8

About 6,7-dichloro-4-ethyl-1,4-benzoxazin-3-one;N-[4-[3-[1-[formyl(methyl)amino]-2-pyrrolidin-1-ylethyl]phenyl]phenyl]acetamide

6,7-dichloro-4-ethyl-1,4-benzoxazin-3-one;N-[4-[3-[1-[formyl(methyl)amino]-2-pyrrolidin-1-ylethyl]phenyl]phenyl]acetamide (PubChem CID 143616013) has the molecular formula C32H36Cl2N4O4 and a molecular weight of 611.57 g/mol. Its IUPAC name is 6,7-dichloro-4-ethyl-1,4-benzoxazin-3-one;N-[4-[3-[1-[formyl(methyl)amino]-2-pyrrolidin-1-ylethyl]phenyl]phenyl]acetamide.

Molecular Properties

Compound Name6,7-dichloro-4-ethyl-1,4-benzoxazin-3-one;N-[4-[3-[1-[formyl(methyl)amino]-2-pyrrolidin-1-ylethyl]phenyl]phenyl]acetamide
PubChem CID143616013
Molecular FormulaC32H36Cl2N4O4
Molecular Weight611.57 g/mol
Exact Mass610.21
IUPAC Name6,7-dichloro-4-ethyl-1,4-benzoxazin-3-one;N-[4-[3-[1-[formyl(methyl)amino]-2-pyrrolidin-1-ylethyl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cccc(C(CN3CCCC3)N(C)C=O)c2)cc1.CCN1C(=O)COc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C22H27N3O2.C10H9Cl2NO2/c1-17(27)23-21-10-8-18(9-11-21)19-6-5-7-20(14-19)22(24(2)16-26)15-25-12-3-4-13-25;1-2-13-8-3-6(11)7(12)4-9(8)15-5-10(13)14/h5-11,14,16,22H,3-4,12-13,15H2,1-2H3,(H,23,27);3-4H,2,5H2,1H3
InChIKeyXOVOVUFSTJWIEA-UHFFFAOYSA-N
XLogP6.28
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.57
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-ethyl-1,4-benzoxazin-3-one;N-[4-[3-[1-[formyl(methyl)amino]-2-pyrrolidin-1-ylethyl]phenyl]phenyl]acetamide?
The IUPAC name of 6,7-dichloro-4-ethyl-1,4-benzoxazin-3-one;N-[4-[3-[1-[formyl(methyl)amino]-2-pyrrolidin-1-ylethyl]phenyl]phenyl]acetamide (CID 143616013) is 6,7-dichloro-4-ethyl-1,4-benzoxazin-3-one;N-[4-[3-[1-[formyl(methyl)amino]-2-pyrrolidin-1-ylethyl]phenyl]phenyl]acetamide.
What is the SMILES notation for 6,7-dichloro-4-ethyl-1,4-benzoxazin-3-one;N-[4-[3-[1-[formyl(methyl)amino]-2-pyrrolidin-1-ylethyl]phenyl]phenyl]acetamide?
The canonical SMILES for 6,7-dichloro-4-ethyl-1,4-benzoxazin-3-one;N-[4-[3-[1-[formyl(methyl)amino]-2-pyrrolidin-1-ylethyl]phenyl]phenyl]acetamide is CC(=O)Nc1ccc(-c2cccc(C(CN3CCCC3)N(C)C=O)c2)cc1.CCN1C(=O)COc2cc(Cl)c(Cl)cc21.
What is the InChIKey of 6,7-dichloro-4-ethyl-1,4-benzoxazin-3-one;N-[4-[3-[1-[formyl(methyl)amino]-2-pyrrolidin-1-ylethyl]phenyl]phenyl]acetamide?
The InChIKey is XOVOVUFSTJWIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.C10H9Cl2NO2/c1-17(27)23-21-10-8-18(9-11-21)19-6-5-7-20(14-19)22(24(2)16-26)15-25-12-3-4-13-25;1-2-13-8-3-6(11)7(12)4-9(8)15-5-10(13)14/h5-11,14,16,22H,3-4,12-13,15H2,1-2H3,(H,23,27);3-4H,2,5H2,1H3.
What are the key properties of 6,7-dichloro-4-ethyl-1,4-benzoxazin-3-one;N-[4-[3-[1-[formyl(methyl)amino]-2-pyrrolidin-1-ylethyl]phenyl]phenyl]acetamide?
6,7-dichloro-4-ethyl-1,4-benzoxazin-3-one;N-[4-[3-[1-[formyl(methyl)amino]-2-pyrrolidin-1-ylethyl]phenyl]phenyl]acetamide has a molecular weight of 611.57 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4-ethyl-1,4-benzoxazin-3-one;N-[4-[3-[1-[formyl(methyl)amino]-2-pyrrolidin-1-ylethyl]phenyl]phenyl]acetamide is sourced from PubChem (CID 143616013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).