11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one

C18H21N3O — CID 26008

IUPAC11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN(C)CCCN1c2ccccc2NC(=O)c2ccccc21
InChIInChI=1S/C18H21N3O/c1-20(2)12-7-13-21-16-10-5-3-8-14(16)18(22)19-15-9-4-6-11-17(15)21/h3-6,8-11H,7,12-13H2,1-2H3,(H,19,22)
InChIKeySUKRRJYMPHOCIP-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.34
Rot. Bonds4

About 11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one

11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 26008) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID26008
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN(C)CCCN1c2ccccc2NC(=O)c2ccccc21
InChIInChI=1S/C18H21N3O/c1-20(2)12-7-13-21-16-10-5-3-8-14(16)18(22)19-15-9-4-6-11-17(15)21/h3-6,8-11H,7,12-13H2,1-2H3,(H,19,22)
InChIKeySUKRRJYMPHOCIP-UHFFFAOYSA-N
XLogP3.34
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one (CID 26008) is 11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one is CN(C)CCCN1c2ccccc2NC(=O)c2ccccc21.
What is the InChIKey of 11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is SUKRRJYMPHOCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-20(2)12-7-13-21-16-10-5-3-8-14(16)18(22)19-15-9-4-6-11-17(15)21/h3-6,8-11H,7,12-13H2,1-2H3,(H,19,22).
What are the key properties of 11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 295.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(dimethylamino)propyl]-5H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 26008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).