11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide

C21H19N5O2 — CID 118373599

IUPAC11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
SMILESCN1c2ccc(C(=O)NCCc3cncnc3)cc2NC(=O)c2ccccc21
InChIInChI=1S/C21H19N5O2/c1-26-18-5-3-2-4-16(18)21(28)25-17-10-15(6-7-19(17)26)20(27)24-9-8-14-11-22-13-23-12-14/h2-7,10-13H,8-9H2,1H3,(H,24,27)(H,25,28)
InChIKeyDXTKZGDOGUNXGQ-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.78
Rot. Bonds4

About 11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide

11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide (PubChem CID 118373599) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
PubChem CID118373599
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
SMILESCN1c2ccc(C(=O)NCCc3cncnc3)cc2NC(=O)c2ccccc21
InChIInChI=1S/C21H19N5O2/c1-26-18-5-3-2-4-16(18)21(28)25-17-10-15(6-7-19(17)26)20(27)24-9-8-14-11-22-13-23-12-14/h2-7,10-13H,8-9H2,1H3,(H,24,27)(H,25,28)
InChIKeyDXTKZGDOGUNXGQ-UHFFFAOYSA-N
XLogP2.78
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-11-methyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
CID 126719199
7-fluoro-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373214
6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 118373646
3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide
CID 91813323
N-[2-(4-ethylpiperazin-1-yl)ethyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 3616347
1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 136511531
6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373584
9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 56953479
N-[2-(2-fluorophenyl)ethyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 46679781
2-methyl-1,3-dioxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]isoindole-5-carboxamide
CID 55517644
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 126479012
N-[4-[(1,3-dioxoisoindole-5-carbonyl)amino]butyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 169211208

Frequently Asked Questions

What is the IUPAC name of 11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of 11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide (CID 118373599) is 11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for 11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for 11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide is CN1c2ccc(C(=O)NCCc3cncnc3)cc2NC(=O)c2ccccc21.
What is the InChIKey of 11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide?
The InChIKey is DXTKZGDOGUNXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-26-18-5-3-2-4-16(18)21(28)25-17-10-15(6-7-19(17)26)20(27)24-9-8-14-11-22-13-23-12-14/h2-7,10-13H,8-9H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide?
11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide has a molecular weight of 373.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 118373599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).