6-oxo-N-(pyridin-3-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

C20H16N4O2 — CID 4119171

IUPAC6-oxo-N-(pyridin-3-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)NC(=O)c1ccccc1N2
InChIInChI=1S/C20H16N4O2/c25-19(22-12-13-4-3-9-21-11-13)14-7-8-17-18(10-14)24-20(26)15-5-1-2-6-16(15)23-17/h1-11,23H,12H2,(H,22,25)(H,24,26)
InChIKeyZEMXFHGVQNMZOC-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.32
Rot. Bonds3

About 6-oxo-N-(pyridin-3-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide

6-oxo-N-(pyridin-3-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (PubChem CID 4119171) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 6-oxo-N-(pyridin-3-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-(pyridin-3-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
PubChem CID4119171
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name6-oxo-N-(pyridin-3-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)NC(=O)c1ccccc1N2
InChIInChI=1S/C20H16N4O2/c25-19(22-12-13-4-3-9-21-11-13)14-7-8-17-18(10-14)24-20(26)15-5-1-2-6-16(15)23-17/h1-11,23H,12H2,(H,22,25)(H,24,26)
InChIKeyZEMXFHGVQNMZOC-UHFFFAOYSA-N
XLogP3.32
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-(pyridin-3-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of 6-oxo-N-(pyridin-3-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide (CID 4119171) is 6-oxo-N-(pyridin-3-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for 6-oxo-N-(pyridin-3-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for 6-oxo-N-(pyridin-3-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is O=C(NCc1cccnc1)c1ccc2c(c1)NC(=O)c1ccccc1N2.
What is the InChIKey of 6-oxo-N-(pyridin-3-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
The InChIKey is ZEMXFHGVQNMZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c25-19(22-12-13-4-3-9-21-11-13)14-7-8-17-18(10-14)24-20(26)15-5-1-2-6-16(15)23-17/h1-11,23H,12H2,(H,22,25)(H,24,26).
What are the key properties of 6-oxo-N-(pyridin-3-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide?
6-oxo-N-(pyridin-3-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-(pyridin-3-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 4119171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).