N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2,6-difluorobenzamide

C22H18F2N2O2 — CID 7136429

IUPACN-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2,6-difluorobenzamide
SMILESCCCCN1C(=O)c2cccc3c(NC(=O)c4c(F)cccc4F)ccc1c23
InChIInChI=1S/C22H18F2N2O2/c1-2-3-12-26-18-11-10-17(13-6-4-7-14(19(13)18)22(26)28)25-21(27)20-15(23)8-5-9-16(20)24/h4-11H,2-3,12H2,1H3,(H,25,27)
InChIKeyZDRGNSDLQUGLSG-UHFFFAOYSA-N
MW380.39 g/mol
LogP5.13
Rot. Bonds5

About N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2,6-difluorobenzamide

N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2,6-difluorobenzamide (PubChem CID 7136429) has the molecular formula C22H18F2N2O2 and a molecular weight of 380.39 g/mol. Its IUPAC name is N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2,6-difluorobenzamide
PubChem CID7136429
Molecular FormulaC22H18F2N2O2
Molecular Weight380.39 g/mol
Exact Mass380.13
IUPAC NameN-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2,6-difluorobenzamide
SMILESCCCCN1C(=O)c2cccc3c(NC(=O)c4c(F)cccc4F)ccc1c23
InChIInChI=1S/C22H18F2N2O2/c1-2-3-12-26-18-11-10-17(13-6-4-7-14(19(13)18)22(26)28)25-21(27)20-15(23)8-5-9-16(20)24/h4-11H,2-3,12H2,1H3,(H,25,27)
InChIKeyZDRGNSDLQUGLSG-UHFFFAOYSA-N
XLogP5.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2,6-difluorobenzamide?
The IUPAC name of N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2,6-difluorobenzamide (CID 7136429) is N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2,6-difluorobenzamide.
What is the SMILES notation for N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2,6-difluorobenzamide?
The canonical SMILES for N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2,6-difluorobenzamide is CCCCN1C(=O)c2cccc3c(NC(=O)c4c(F)cccc4F)ccc1c23.
What is the InChIKey of N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2,6-difluorobenzamide?
The InChIKey is ZDRGNSDLQUGLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O2/c1-2-3-12-26-18-11-10-17(13-6-4-7-14(19(13)18)22(26)28)25-21(27)20-15(23)8-5-9-16(20)24/h4-11H,2-3,12H2,1H3,(H,25,27).
What are the key properties of N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2,6-difluorobenzamide?
N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2,6-difluorobenzamide has a molecular weight of 380.39 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-2,6-difluorobenzamide is sourced from PubChem (CID 7136429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).