(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone

C18H22N4O — CID 71921913

IUPAC(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone
SMILESCCC1CN(C)c2ccccc2CN1C(=O)c1cnc(C)cn1
InChIInChI=1S/C18H22N4O/c1-4-15-12-21(3)17-8-6-5-7-14(17)11-22(15)18(23)16-10-19-13(2)9-20-16/h5-10,15H,4,11-12H2,1-3H3
InChIKeyPKGYWDTWWHBOQP-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.66
Rot. Bonds2

About (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone

(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone (PubChem CID 71921913) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone
PubChem CID71921913
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone
SMILESCCC1CN(C)c2ccccc2CN1C(=O)c1cnc(C)cn1
InChIInChI=1S/C18H22N4O/c1-4-15-12-21(3)17-8-6-5-7-14(17)11-22(15)18(23)16-10-19-13(2)9-20-16/h5-10,15H,4,11-12H2,1-3H3
InChIKeyPKGYWDTWWHBOQP-UHFFFAOYSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone (CID 71921913) is (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone is CCC1CN(C)c2ccccc2CN1C(=O)c1cnc(C)cn1.
What is the InChIKey of (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone?
The InChIKey is PKGYWDTWWHBOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-4-15-12-21(3)17-8-6-5-7-14(17)11-22(15)18(23)16-10-19-13(2)9-20-16/h5-10,15H,4,11-12H2,1-3H3.
What are the key properties of (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone?
(3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone has a molecular weight of 310.40 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 71921913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).