11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one

C28H39N3O2 — CID 11744446

IUPAC11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCCN(CC)CCCCCCCCCCC(=O)N1c2ccccc2NC(=O)c2ccccc21
InChIInChI=1S/C28H39N3O2/c1-3-30(4-2)22-16-10-8-6-5-7-9-11-21-27(32)31-25-19-14-12-17-23(25)28(33)29-24-18-13-15-20-26(24)31/h12-15,17-20H,3-11,16,21-22H2,1-2H3,(H,29,33)
InChIKeyCGLWLOIDNKXTTO-UHFFFAOYSA-N
MW449.64 g/mol
LogP6.77
Rot. Bonds13

About 11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one

11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 11744446) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID11744446
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
SMILESCCN(CC)CCCCCCCCCCC(=O)N1c2ccccc2NC(=O)c2ccccc21
InChIInChI=1S/C28H39N3O2/c1-3-30(4-2)22-16-10-8-6-5-7-9-11-21-27(32)31-25-19-14-12-17-23(25)28(33)29-24-18-13-15-20-26(24)31/h12-15,17-20H,3-11,16,21-22H2,1-2H3,(H,29,33)
InChIKeyCGLWLOIDNKXTTO-UHFFFAOYSA-N
XLogP6.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride
CID 110168917
11-[6-(4-methylpiperazin-1-yl)hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;hydrate;hydrochloride
CID 110168887
11-[3-(methylamino)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 20802897
11-(6-morpholin-4-ylhexanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10620594
10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
CID 20503779
11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-9-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10790671
11-[4-(dimethylamino)butanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14054136
2-[2-acetyloxyethyl-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]amino]ethyl acetate
CID 110168886
11-[6-[cyclohexyl(methyl)amino]hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 15924290
11-[3-(diethylamino)propanoyl]-5-methylbenzo[b][1,4]benzodiazepin-6-one
CID 110168836
11-[2-[4-[4-(diethylamino)butyl]phenyl]acetyl]-7-fluoro-5H-benzo[b][1,4]benzodiazepin-6-one
CID 10528476
11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70385094

Frequently Asked Questions

What is the IUPAC name of 11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one (CID 11744446) is 11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one is CCN(CC)CCCCCCCCCCC(=O)N1c2ccccc2NC(=O)c2ccccc21.
What is the InChIKey of 11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is CGLWLOIDNKXTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-3-30(4-2)22-16-10-8-6-5-7-9-11-21-27(32)31-25-19-14-12-17-23(25)28(33)29-24-18-13-15-20-26(24)31/h12-15,17-20H,3-11,16,21-22H2,1-2H3,(H,29,33).
What are the key properties of 11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one?
11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 449.64 g/mol, XLogP of 6.77, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 11744446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).