5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C21H18N6O2 — CID 118684131

IUPAC5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc4c(c3)CC(=O)N4)ncc21
InChIInChI=1S/C21H18N6O2/c1-26-16-6-4-3-5-14(16)20(29)27(2)17-11-22-21(25-19(17)26)23-13-7-8-15-12(9-13)10-18(28)24-15/h3-9,11H,10H2,1-2H3,(H,24,28)(H,22,23,25)
InChIKeyPEIRWNAVDFHDEK-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.07
Rot. Bonds2

About 5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 118684131) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID118684131
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc4c(c3)CC(=O)N4)ncc21
InChIInChI=1S/C21H18N6O2/c1-26-16-6-4-3-5-14(16)20(29)27(2)17-11-22-21(25-19(17)26)23-13-7-8-15-12(9-13)10-18(28)24-15/h3-9,11H,10H2,1-2H3,(H,24,28)(H,22,23,25)
InChIKeyPEIRWNAVDFHDEK-UHFFFAOYSA-N
XLogP3.07
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 118684131) is 5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc4c(c3)CC(=O)N4)ncc21.
What is the InChIKey of 5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is PEIRWNAVDFHDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-26-16-6-4-3-5-14(16)20(29)27(2)17-11-22-21(25-19(17)26)23-13-7-8-15-12(9-13)10-18(28)24-15/h3-9,11H,10H2,1-2H3,(H,24,28)(H,22,23,25).
What are the key properties of 5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 386.42 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dimethyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 118684131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).