7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide

C23H22BrN3O3 — CID 166677303

IUPAC7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2oc3cc(Br)ccc3c2c1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H22BrN3O3/c1-13(2)9-18(22(29)27-23(12-25)7-8-23)26-21(28)14-3-6-19-17(10-14)16-5-4-15(24)11-20(16)30-19/h3-6,10-11,13,18H,7-9H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyXRIAMQVLUFOTKX-UHFFFAOYSA-N
MW468.35 g/mol
LogP4.67
Rot. Bonds6

About 7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide

7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide (PubChem CID 166677303) has the molecular formula C23H22BrN3O3 and a molecular weight of 468.35 g/mol. Its IUPAC name is 7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
PubChem CID166677303
Molecular FormulaC23H22BrN3O3
Molecular Weight468.35 g/mol
Exact Mass467.08
IUPAC Name7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide
SMILESCC(C)CC(NC(=O)c1ccc2oc3cc(Br)ccc3c2c1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C23H22BrN3O3/c1-13(2)9-18(22(29)27-23(12-25)7-8-23)26-21(28)14-3-6-19-17(10-14)16-5-4-15(24)11-20(16)30-19/h3-6,10-11,13,18H,7-9H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyXRIAMQVLUFOTKX-UHFFFAOYSA-N
XLogP4.67
TPSA95.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide?
The IUPAC name of 7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide (CID 166677303) is 7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide.
What is the SMILES notation for 7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide?
The canonical SMILES for 7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide is CC(C)CC(NC(=O)c1ccc2oc3cc(Br)ccc3c2c1)C(=O)NC1(C#N)CC1.
What is the InChIKey of 7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide?
The InChIKey is XRIAMQVLUFOTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3/c1-13(2)9-18(22(29)27-23(12-25)7-8-23)26-21(28)14-3-6-19-17(10-14)16-5-4-15(24)11-20(16)30-19/h3-6,10-11,13,18H,7-9H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of 7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide?
7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide has a molecular weight of 468.35 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]dibenzofuran-2-carboxamide is sourced from PubChem (CID 166677303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).