6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid

C19H22ClN7O3 — CID 154929274

IUPAC6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
SMILESCN(C)C(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(C(=O)O)C3)C2)C1
InChIInChI=1S/C19H22ClN7O3/c1-23(2)17(28)24-6-12-5-13(20)3-4-14(12)27-15(7-24)21-22-16(27)25-8-19(9-25)10-26(11-19)18(29)30/h3-5H,6-11H2,1-2H3,(H,29,30)
InChIKeyDHJQDDAKDSJWOR-UHFFFAOYSA-N
MW431.88 g/mol
LogP1.72
Rot. Bonds1

About 6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid

6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 154929274) has the molecular formula C19H22ClN7O3 and a molecular weight of 431.88 g/mol. Its IUPAC name is 6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
PubChem CID154929274
Molecular FormulaC19H22ClN7O3
Molecular Weight431.88 g/mol
Exact Mass431.15
IUPAC Name6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
SMILESCN(C)C(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(C(=O)O)C3)C2)C1
InChIInChI=1S/C19H22ClN7O3/c1-23(2)17(28)24-6-12-5-13(20)3-4-14(12)27-15(7-24)21-22-16(27)25-8-19(9-25)10-26(11-19)18(29)30/h3-5H,6-11H2,1-2H3,(H,29,30)
InChIKeyDHJQDDAKDSJWOR-UHFFFAOYSA-N
XLogP1.72
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid (CID 154929274) is 6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid is CN(C)C(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2N2CC3(CN(C(=O)O)C3)C2)C1.
What is the InChIKey of 6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is DHJQDDAKDSJWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN7O3/c1-23(2)17(28)24-6-12-5-13(20)3-4-14(12)27-15(7-24)21-22-16(27)25-8-19(9-25)10-26(11-19)18(29)30/h3-5H,6-11H2,1-2H3,(H,29,30).
What are the key properties of 6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid?
6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 431.88 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-chloro-5-(dimethylcarbamoyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 154929274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).