3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]-N-prop-2-ynylbenzamide

C21H18F3N3O2 — CID 118586569

IUPAC3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cccc(C2CC(=O)Nc3cc(C(F)(F)F)c(C)cc3N2)c1
InChIInChI=1S/C21H18F3N3O2/c1-3-7-25-20(29)14-6-4-5-13(9-14)16-11-19(28)27-18-10-15(21(22,23)24)12(2)8-17(18)26-16/h1,4-6,8-10,16,26H,7,11H2,2H3,(H,25,29)(H,27,28)
InChIKeyOVQXYKJXSUGGGC-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.87
Rot. Bonds3

About 3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]-N-prop-2-ynylbenzamide

3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]-N-prop-2-ynylbenzamide (PubChem CID 118586569) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]-N-prop-2-ynylbenzamide
PubChem CID118586569
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1cccc(C2CC(=O)Nc3cc(C(F)(F)F)c(C)cc3N2)c1
InChIInChI=1S/C21H18F3N3O2/c1-3-7-25-20(29)14-6-4-5-13(9-14)16-11-19(28)27-18-10-15(21(22,23)24)12(2)8-17(18)26-16/h1,4-6,8-10,16,26H,7,11H2,2H3,(H,25,29)(H,27,28)
InChIKeyOVQXYKJXSUGGGC-UHFFFAOYSA-N
XLogP3.87
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]-N-prop-2-ynylbenzamide?
The IUPAC name of 3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]-N-prop-2-ynylbenzamide (CID 118586569) is 3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]-N-prop-2-ynylbenzamide.
What is the SMILES notation for 3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]-N-prop-2-ynylbenzamide?
The canonical SMILES for 3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]-N-prop-2-ynylbenzamide is C#CCNC(=O)c1cccc(C2CC(=O)Nc3cc(C(F)(F)F)c(C)cc3N2)c1.
What is the InChIKey of 3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]-N-prop-2-ynylbenzamide?
The InChIKey is OVQXYKJXSUGGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-3-7-25-20(29)14-6-4-5-13(9-14)16-11-19(28)27-18-10-15(21(22,23)24)12(2)8-17(18)26-16/h1,4-6,8-10,16,26H,7,11H2,2H3,(H,25,29)(H,27,28).
What are the key properties of 3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]-N-prop-2-ynylbenzamide?
3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]-N-prop-2-ynylbenzamide has a molecular weight of 401.39 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-methyl-4-oxo-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-2-yl]-N-prop-2-ynylbenzamide is sourced from PubChem (CID 118586569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).