11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one

C21H21N3O2 — CID 13285855

IUPAC11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN1CC=C(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIInChI=1S/C21H21N3O2/c1-23-12-10-15(11-13-23)14-20(25)24-18-8-4-2-6-16(18)21(26)22-17-7-3-5-9-19(17)24/h2-10H,11-14H2,1H3,(H,22,26)
InChIKeyRSHRTGFXMHGHDY-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.57
Rot. Bonds2

About 11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one

11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 13285855) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID13285855
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN1CC=C(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIInChI=1S/C21H21N3O2/c1-23-12-10-15(11-13-23)14-20(25)24-18-8-4-2-6-16(18)21(26)22-17-7-3-5-9-19(17)24/h2-10H,11-14H2,1H3,(H,22,26)
InChIKeyRSHRTGFXMHGHDY-UHFFFAOYSA-N
XLogP3.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one (CID 13285855) is 11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one is CN1CC=C(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.
What is the InChIKey of 11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is RSHRTGFXMHGHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-23-12-10-15(11-13-23)14-20(25)24-18-8-4-2-6-16(18)21(26)22-17-7-3-5-9-19(17)24/h2-10H,11-14H2,1H3,(H,22,26).
What are the key properties of 11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 347.42 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 13285855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).