(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone

C19H26N6O — CID 119893301

IUPAC(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
SMILESCC1CN(C)c2ccccc2CN1C(=O)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C19H26N6O/c1-14-11-23(2)18-6-4-3-5-15(18)12-24(14)19(26)17-13-25(22-21-17)16-7-9-20-10-8-16/h3-6,13-14,16,20H,7-12H2,1-2H3
InChIKeySKFJTBYNJPTXQJ-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.68
Rot. Bonds2

About (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone

(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone (PubChem CID 119893301) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone.

Molecular Properties

Compound Name(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
PubChem CID119893301
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
SMILESCC1CN(C)c2ccccc2CN1C(=O)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C19H26N6O/c1-14-11-23(2)18-6-4-3-5-15(18)12-24(14)19(26)17-13-25(22-21-17)16-7-9-20-10-8-16/h3-6,13-14,16,20H,7-12H2,1-2H3
InChIKeySKFJTBYNJPTXQJ-UHFFFAOYSA-N
XLogP1.68
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone?
The IUPAC name of (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone (CID 119893301) is (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone.
What is the SMILES notation for (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone?
The canonical SMILES for (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone is CC1CN(C)c2ccccc2CN1C(=O)c1cn(C2CCNCC2)nn1.
What is the InChIKey of (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone?
The InChIKey is SKFJTBYNJPTXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-14-11-23(2)18-6-4-3-5-15(18)12-24(14)19(26)17-13-25(22-21-17)16-7-9-20-10-8-16/h3-6,13-14,16,20H,7-12H2,1-2H3.
What are the key properties of (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone?
(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone has a molecular weight of 354.46 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone is sourced from PubChem (CID 119893301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).