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

C17H17N3O2 — CID 20802897

IUPAC11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCNCCC(=O)N1c2ccccc2NC(=O)c2ccccc21
InChIInChI=1S/C17H17N3O2/c1-18-11-10-16(21)20-14-8-4-2-6-12(14)17(22)19-13-7-3-5-9-15(13)20/h2-9,18H,10-11H2,1H3,(H,19,22)
InChIKeyYATOVSYNOXPBIP-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.53
Rot. Bonds3

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

11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 20802897) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID20802897
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCNCCC(=O)N1c2ccccc2NC(=O)c2ccccc21
InChIInChI=1S/C17H17N3O2/c1-18-11-10-16(21)20-14-8-4-2-6-12(14)17(22)19-13-7-3-5-9-15(13)20/h2-9,18H,10-11H2,1H3,(H,19,22)
InChIKeyYATOVSYNOXPBIP-UHFFFAOYSA-N
XLogP2.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one (CID 20802897) is 11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one is CNCCC(=O)N1c2ccccc2NC(=O)c2ccccc21.
What is the InChIKey of 11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is YATOVSYNOXPBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-18-11-10-16(21)20-14-8-4-2-6-12(14)17(22)19-13-7-3-5-9-15(13)20/h2-9,18H,10-11H2,1H3,(H,19,22).
What are the key properties of 11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 295.34 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 20802897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).