(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-8-carboxamide

C19H18ClN5O — CID 70979647

IUPAC(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-8-carboxamide
SMILESCc1nnc2n1-c1ccc(C(N)=O)cc1N(c1ccc(Cl)cc1)C[C@H]2C
InChIInChI=1S/C19H18ClN5O/c1-11-10-24(15-6-4-14(20)5-7-15)17-9-13(18(21)26)3-8-16(17)25-12(2)22-23-19(11)25/h3-9,11H,10H2,1-2H3,(H2,21,26)/t11-/m1/s1
InChIKeyLCVLWMQWMYQRMC-LLVKDONJSA-N
MW367.84 g/mol
LogP3.58
Rot. Bonds2

About (4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-8-carboxamide

(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-8-carboxamide (PubChem CID 70979647) has the molecular formula C19H18ClN5O and a molecular weight of 367.84 g/mol. Its IUPAC name is (4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-8-carboxamide.

Molecular Properties

Compound Name(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-8-carboxamide
PubChem CID70979647
Molecular FormulaC19H18ClN5O
Molecular Weight367.84 g/mol
Exact Mass367.12
IUPAC Name(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-8-carboxamide
SMILESCc1nnc2n1-c1ccc(C(N)=O)cc1N(c1ccc(Cl)cc1)C[C@H]2C
InChIInChI=1S/C19H18ClN5O/c1-11-10-24(15-6-4-14(20)5-7-15)17-9-13(18(21)26)3-8-16(17)25-12(2)22-23-19(11)25/h3-9,11H,10H2,1-2H3,(H2,21,26)/t11-/m1/s1
InChIKeyLCVLWMQWMYQRMC-LLVKDONJSA-N
XLogP3.58
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-8-carboxamide?
The IUPAC name of (4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-8-carboxamide (CID 70979647) is (4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-8-carboxamide.
What is the SMILES notation for (4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-8-carboxamide?
The canonical SMILES for (4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-8-carboxamide is Cc1nnc2n1-c1ccc(C(N)=O)cc1N(c1ccc(Cl)cc1)C[C@H]2C.
What is the InChIKey of (4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-8-carboxamide?
The InChIKey is LCVLWMQWMYQRMC-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18ClN5O/c1-11-10-24(15-6-4-14(20)5-7-15)17-9-13(18(21)26)3-8-16(17)25-12(2)22-23-19(11)25/h3-9,11H,10H2,1-2H3,(H2,21,26)/t11-/m1/s1.
What are the key properties of (4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-8-carboxamide?
(4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-8-carboxamide has a molecular weight of 367.84 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-8-carboxamide is sourced from PubChem (CID 70979647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).