6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one

C19H17BrFN5O — CID 136599502

IUPAC6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one
SMILESCNCCNc1c(-c2nc3ccc(F)cc3[nH]2)c(=O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H17BrFN5O/c1-22-6-7-23-17-12-8-10(20)2-4-13(12)26-19(27)16(17)18-24-14-5-3-11(21)9-15(14)25-18/h2-5,8-9,22H,6-7H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyVBDUCTICQBQXMO-UHFFFAOYSA-N
MW430.28 g/mol
LogP3.60
Rot. Bonds5

About 6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one

6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one (PubChem CID 136599502) has the molecular formula C19H17BrFN5O and a molecular weight of 430.28 g/mol. Its IUPAC name is 6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one
PubChem CID136599502
Molecular FormulaC19H17BrFN5O
Molecular Weight430.28 g/mol
Exact Mass429.06
IUPAC Name6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one
SMILESCNCCNc1c(-c2nc3ccc(F)cc3[nH]2)c(=O)[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H17BrFN5O/c1-22-6-7-23-17-12-8-10(20)2-4-13(12)26-19(27)16(17)18-24-14-5-3-11(21)9-15(14)25-18/h2-5,8-9,22H,6-7H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyVBDUCTICQBQXMO-UHFFFAOYSA-N
XLogP3.60
TPSA85.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclobutylamino)-3-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-1H-thieno[3,4-b]pyridin-2-one
CID 166802755
N'-[3-(1H-benzimidazol-2-yl)-6-bromoquinolin-4-yl]-N-methylethane-1,2-diamine
CID 141086374
2-(4-bromo-2-methylphenyl)-6-fluoro-1H-benzimidazole
CID 64724742
6-[6-[2-(methylamino)ethylamino]-1H-benzimidazol-2-yl]-7-(piperidin-4-ylamino)-4H-thieno[3,2-b]pyridin-5-one
CID 166802762
3-(6-fluoro-1H-benzimidazol-2-yl)-6,7-dimethoxy-4-(pyrrolidin-3-ylamino)-1H-quinolin-2-one
CID 89453325
6-chloro-3-(6-morpholin-4-yl-1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethylamino)-1H-quinolin-2-one
CID 139985105
4-(2-aminoethylamino)-3-(1H-benzimidazol-2-yl)-6,7-dimethoxy-1H-quinolin-2-one
CID 89453833
4-amino-5-fluoro-3-[6-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-benzimidazol-2-yl]-1H-quinolin-2-one
CID 136599745
3-(6-chloro-1H-benzimidazol-2-yl)-6,7-difluoro-4-(piperidin-4-ylmethylamino)-1H-quinolin-2-one
CID 89453920
2-[2-(6-bromo-1H-benzimidazol-2-yl)phenyl]-N-methylethanamine
CID 104547190
2-(2,6-difluorophenyl)-6-fluoro-1H-benzimidazole
CID 60979328
2-[4-(6-fluoro-1H-benzimidazol-2-yl)anilino]ethanol
CID 60837203

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one?
The IUPAC name of 6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one (CID 136599502) is 6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one is CNCCNc1c(-c2nc3ccc(F)cc3[nH]2)c(=O)[nH]c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one?
The InChIKey is VBDUCTICQBQXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN5O/c1-22-6-7-23-17-12-8-10(20)2-4-13(12)26-19(27)16(17)18-24-14-5-3-11(21)9-15(14)25-18/h2-5,8-9,22H,6-7H2,1H3,(H,24,25)(H2,23,26,27).
What are the key properties of 6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one?
6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one has a molecular weight of 430.28 g/mol, XLogP of 3.60, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(6-fluoro-1H-benzimidazol-2-yl)-4-[2-(methylamino)ethylamino]-1H-quinolin-2-one is sourced from PubChem (CID 136599502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).