1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one

C20H21N3O2 — CID 71870518

IUPAC1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCC(=O)N1CC(C)CN(C(=O)C=Cc2cccnc2)c2ccccc21
InChIInChI=1S/C20H21N3O2/c1-15-13-22(16(2)24)18-7-3-4-8-19(18)23(14-15)20(25)10-9-17-6-5-11-21-12-17/h3-12,15H,13-14H2,1-2H3
InChIKeyPANVGWZYGSZEDH-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.13
Rot. Bonds2

About 1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one

1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 71870518) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one
PubChem CID71870518
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCC(=O)N1CC(C)CN(C(=O)C=Cc2cccnc2)c2ccccc21
InChIInChI=1S/C20H21N3O2/c1-15-13-22(16(2)24)18-7-3-4-8-19(18)23(14-15)20(25)10-9-17-6-5-11-21-12-17/h3-12,15H,13-14H2,1-2H3
InChIKeyPANVGWZYGSZEDH-UHFFFAOYSA-N
XLogP3.13
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of 1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one (CID 71870518) is 1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for 1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one is CC(=O)N1CC(C)CN(C(=O)C=Cc2cccnc2)c2ccccc21.
What is the InChIKey of 1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is PANVGWZYGSZEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-15-13-22(16(2)24)18-7-3-4-8-19(18)23(14-15)20(25)10-9-17-6-5-11-21-12-17/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one?
1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 335.41 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-3-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 71870518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).