5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)methanone

C21H23N3O — CID 150800379

IUPAC5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)methanone
SMILESCC1CN(C)CC=C1C(=O)N1c2ccccc2CNc2ccccc21
InChIInChI=1S/C21H23N3O/c1-15-14-23(2)12-11-17(15)21(25)24-19-9-5-3-7-16(19)13-22-18-8-4-6-10-20(18)24/h3-11,15,22H,12-14H2,1-2H3
InChIKeyKFSLLLUMYJTWCN-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.78
Rot. Bonds1

About 5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)methanone

5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)methanone (PubChem CID 150800379) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)methanone.

Molecular Properties

Compound Name5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)methanone
PubChem CID150800379
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)methanone
SMILESCC1CN(C)CC=C1C(=O)N1c2ccccc2CNc2ccccc21
InChIInChI=1S/C21H23N3O/c1-15-14-23(2)12-11-17(15)21(25)24-19-9-5-3-7-16(19)13-22-18-8-4-6-10-20(18)24/h3-11,15,22H,12-14H2,1-2H3
InChIKeyKFSLLLUMYJTWCN-UHFFFAOYSA-N
XLogP3.78
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)methanone?
The IUPAC name of 5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)methanone (CID 150800379) is 5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)methanone.
What is the SMILES notation for 5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)methanone?
The canonical SMILES for 5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)methanone is CC1CN(C)CC=C1C(=O)N1c2ccccc2CNc2ccccc21.
What is the InChIKey of 5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)methanone?
The InChIKey is KFSLLLUMYJTWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-15-14-23(2)12-11-17(15)21(25)24-19-9-5-3-7-16(19)13-22-18-8-4-6-10-20(18)24/h3-11,15,22H,12-14H2,1-2H3.
What are the key properties of 5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)methanone?
5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)methanone has a molecular weight of 333.44 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydrobenzo[b][1,4]benzodiazepin-11-yl-(1,3-dimethyl-3,6-dihydro-2H-pyridin-4-yl)methanone is sourced from PubChem (CID 150800379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).