2-amino-11-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one chloride

C13H13ClN4O — CID 136821651

IUPAC2-amino-11-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one chloride
SMILESCN1c2ccccc2C(=O)Nc2ccc(N)[nH+]c21.[Cl-]
InChIInChI=1S/C13H12N4O.ClH/c1-17-10-5-3-2-4-8(10)13(18)15-9-6-7-11(14)16-12(9)17;/h2-7H,1H3,(H2,14,16)(H,15,18);1H
InChIKeyZBMRCPHPAVLLDW-UHFFFAOYSA-N
MW276.73 g/mol
LogP-1.58
Rot. Bonds

About 2-amino-11-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one chloride

2-amino-11-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one chloride (PubChem CID 136821651) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is 2-amino-11-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one chloride.

Molecular Properties

Compound Name2-amino-11-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one chloride
PubChem CID136821651
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name2-amino-11-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one chloride
SMILESCN1c2ccccc2C(=O)Nc2ccc(N)[nH+]c21.[Cl-]
InChIInChI=1S/C13H12N4O.ClH/c1-17-10-5-3-2-4-8(10)13(18)15-9-6-7-11(14)16-12(9)17;/h2-7H,1H3,(H2,14,16)(H,15,18);1H
InChIKeyZBMRCPHPAVLLDW-UHFFFAOYSA-N
XLogP-1.58
TPSA72.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,N,11-trimethyl-6-oxo-5H-benzo[b][1,4]benzodiazepine-3-sulfonamide
CID 164683168
11-(3-aminopropyl)-1,2-dimethyl-5H-benzo[b][1,4]benzodiazepin-6-one
CID 18334599
11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14552100
1,1'-dimethylspiro[3H-quinazoline-2,2'-indole]-3',4-dione
CID 12582826
bromomethane;isoindole-1,3-dione
CID 158684384
hydron;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dichloride
CID 24883431
lithium isoindole-1,3-dione
CID 18764300
isoindole-1,3-dione;phosphane
CID 89428738
hydron;isoindole-1,3-dione
CID 174301362
CID 158403573
CID 158403573
11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 20802897
3-hydroxy-1-methyl-3-phenylquinoline-2,4-dione
CID 2784777

Frequently Asked Questions

What is the IUPAC name of 2-amino-11-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one chloride?
The IUPAC name of 2-amino-11-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one chloride (CID 136821651) is 2-amino-11-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one chloride.
What is the SMILES notation for 2-amino-11-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one chloride?
The canonical SMILES for 2-amino-11-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one chloride is CN1c2ccccc2C(=O)Nc2ccc(N)[nH+]c21.[Cl-].
What is the InChIKey of 2-amino-11-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one chloride?
The InChIKey is ZBMRCPHPAVLLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O.ClH/c1-17-10-5-3-2-4-8(10)13(18)15-9-6-7-11(14)16-12(9)17;/h2-7H,1H3,(H2,14,16)(H,15,18);1H.
What are the key properties of 2-amino-11-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one chloride?
2-amino-11-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one chloride has a molecular weight of 276.73 g/mol, XLogP of -1.58, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-11-methyl-5H-pyrido[2,3-b][1,4]benzodiazepin-1-ium-6-one chloride is sourced from PubChem (CID 136821651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).