3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one

C17H14BrN3O2 — CID 121389548

IUPAC3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one
SMILESO=C1CC(C(=O)N2Cc3cccnc3Nc3ccc(Br)cc32)C1
InChIInChI=1S/C17H14BrN3O2/c18-12-3-4-14-15(8-12)21(17(23)11-6-13(22)7-11)9-10-2-1-5-19-16(10)20-14/h1-5,8,11H,6-7,9H2,(H,19,20)
InChIKeyHVPAXVRSICRNNA-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.41
Rot. Bonds1

About 3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one

3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one (PubChem CID 121389548) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is 3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one.

Molecular Properties

Compound Name3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one
PubChem CID121389548
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one
SMILESO=C1CC(C(=O)N2Cc3cccnc3Nc3ccc(Br)cc32)C1
InChIInChI=1S/C17H14BrN3O2/c18-12-3-4-14-15(8-12)21(17(23)11-6-13(22)7-11)9-10-2-1-5-19-16(10)20-14/h1-5,8,11H,6-7,9H2,(H,19,20)
InChIKeyHVPAXVRSICRNNA-UHFFFAOYSA-N
XLogP3.41
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one?
The IUPAC name of 3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one (CID 121389548) is 3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one.
What is the SMILES notation for 3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one?
The canonical SMILES for 3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one is O=C1CC(C(=O)N2Cc3cccnc3Nc3ccc(Br)cc32)C1.
What is the InChIKey of 3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one?
The InChIKey is HVPAXVRSICRNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c18-12-3-4-14-15(8-12)21(17(23)11-6-13(22)7-11)9-10-2-1-5-19-16(10)20-14/h1-5,8,11H,6-7,9H2,(H,19,20).
What are the key properties of 3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one?
3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one has a molecular weight of 372.22 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromo-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclobutan-1-one is sourced from PubChem (CID 121389548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).