1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide

C19H24ClN6O+ — CID 140961039

IUPAC1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide
SMILESCN(C)C(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C[NH2+]C3)C2)C1
InChIInChI=1S/C19H23ClN6O/c1-24(2)18(27)25-8-12-5-14(20)3-4-15(12)26-16(9-25)22-23-17(26)13-6-19(7-13)10-21-11-19/h3-5,13,21H,6-11H2,1-2H3/p+1
InChIKeyUUTSKWHGXZIDKU-UHFFFAOYSA-O
MW387.90 g/mol
LogP1.36
Rot. Bonds1

About 1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide

1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 140961039) has the molecular formula C19H24ClN6O+ and a molecular weight of 387.90 g/mol. Its IUPAC name is 1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide
PubChem CID140961039
Molecular FormulaC19H24ClN6O+
Molecular Weight387.90 g/mol
Exact Mass387.17
IUPAC Name1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide
SMILESCN(C)C(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C[NH2+]C3)C2)C1
InChIInChI=1S/C19H23ClN6O/c1-24(2)18(27)25-8-12-5-14(20)3-4-15(12)26-16(9-25)22-23-17(26)13-6-19(7-13)10-21-11-19/h3-5,13,21H,6-11H2,1-2H3/p+1
InChIKeyUUTSKWHGXZIDKU-UHFFFAOYSA-O
XLogP1.36
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of 1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide (CID 140961039) is 1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for 1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for 1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide is CN(C)C(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC3(C[NH2+]C3)C2)C1.
What is the InChIKey of 1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is UUTSKWHGXZIDKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23ClN6O/c1-24(2)18(27)25-8-12-5-14(20)3-4-15(12)26-16(9-25)22-23-17(26)13-6-19(7-13)10-21-11-19/h3-5,13,21H,6-11H2,1-2H3/p+1.
What are the key properties of 1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide?
1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 387.90 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azoniaspiro[3.3]heptan-6-yl)-8-chloro-N,N-dimethyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 140961039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).