5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydropyrido[3,4-b][1,4]benzodiazepin-7-one

C22H21Cl2N3O2 — CID 44574592

IUPAC5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydropyrido[3,4-b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccncc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H21Cl2N3O2/c1-12(28)27-18-6-7-25-11-17(18)26-16-9-22(2,3)10-19(29)20(16)21(27)14-5-4-13(23)8-15(14)24/h4-8,11,21,26H,9-10H2,1-3H3
InChIKeyHRUOWIZACMUIGZ-UHFFFAOYSA-N
MW430.34 g/mol
LogP5.55
Rot. Bonds1

About 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydropyrido[3,4-b][1,4]benzodiazepin-7-one

5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydropyrido[3,4-b][1,4]benzodiazepin-7-one (PubChem CID 44574592) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydropyrido[3,4-b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydropyrido[3,4-b][1,4]benzodiazepin-7-one
PubChem CID44574592
Molecular FormulaC22H21Cl2N3O2
Molecular Weight430.34 g/mol
Exact Mass429.10
IUPAC Name5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydropyrido[3,4-b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccncc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H21Cl2N3O2/c1-12(28)27-18-6-7-25-11-17(18)26-16-9-22(2,3)10-19(29)20(16)21(27)14-5-4-13(23)8-15(14)24/h4-8,11,21,26H,9-10H2,1-3H3
InChIKeyHRUOWIZACMUIGZ-UHFFFAOYSA-N
XLogP5.55
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydropyrido[3,4-b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydropyrido[3,4-b][1,4]benzodiazepin-7-one (CID 44574592) is 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydropyrido[3,4-b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydropyrido[3,4-b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydropyrido[3,4-b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccncc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydropyrido[3,4-b][1,4]benzodiazepin-7-one?
The InChIKey is HRUOWIZACMUIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2/c1-12(28)27-18-6-7-25-11-17(18)26-16-9-22(2,3)10-19(29)20(16)21(27)14-5-4-13(23)8-15(14)24/h4-8,11,21,26H,9-10H2,1-3H3.
What are the key properties of 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydropyrido[3,4-b][1,4]benzodiazepin-7-one?
5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydropyrido[3,4-b][1,4]benzodiazepin-7-one has a molecular weight of 430.34 g/mol, XLogP of 5.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydropyrido[3,4-b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 44574592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).