3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1H-quinolin-2-one

C18H18BrClN2O — CID 169128462

IUPAC3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1H-quinolin-2-one
SMILESC=C(/C=C\C=C(/C)Br)CNCc1cc2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C18H18BrClN2O/c1-12(4-3-5-13(2)19)10-21-11-15-8-14-6-7-16(20)9-17(14)22-18(15)23/h3-9,21H,1,10-11H2,2H3,(H,22,23)/b4-3-,13-5+
InChIKeyPZRWUMQJKNYIIQ-FBOMXQGKSA-N
MW393.71 g/mol
LogP4.68
Rot. Bonds6

About 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1H-quinolin-2-one

3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1H-quinolin-2-one (PubChem CID 169128462) has the molecular formula C18H18BrClN2O and a molecular weight of 393.71 g/mol. Its IUPAC name is 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1H-quinolin-2-one
PubChem CID169128462
Molecular FormulaC18H18BrClN2O
Molecular Weight393.71 g/mol
Exact Mass392.03
IUPAC Name3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1H-quinolin-2-one
SMILESC=C(/C=C\C=C(/C)Br)CNCc1cc2ccc(Cl)cc2[nH]c1=O
InChIInChI=1S/C18H18BrClN2O/c1-12(4-3-5-13(2)19)10-21-11-15-8-14-6-7-16(20)9-17(14)22-18(15)23/h3-9,21H,1,10-11H2,2H3,(H,22,23)/b4-3-,13-5+
InChIKeyPZRWUMQJKNYIIQ-FBOMXQGKSA-N
XLogP4.68
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.71
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methylbut-2-enylamino)methyl]-1H-quinolin-2-one
CID 103527928
1-(4-chlorophenyl)-3-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 110324551
N-[(2,5-dichlorophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616826
6-chloro-3-(hydroxymethyl)-1H-quinolin-2-one;ethane;methane
CID 170632349
N-[(6-chloro-1H-indol-2-yl)methyl]ethanamine
CID 117180309
2-(4-chlorophenyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 110324770
3-[[(3-chloro-4-pyridinyl)methylamino]methyl]-7-fluoro-1H-quinolin-2-one
CID 166392137
7-methyl-3-(methylaminomethyl)-1H-quinolin-2-one
CID 664663
3-(ethylaminomethyl)-6,7-dimethyl-1H-quinolin-2-one
CID 23009284
3-[[2-(dimethylamino)ethylamino]methyl]-7-methyl-1H-quinolin-2-one
CID 3171688
2-(4-chlorophenoxy)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 110324775
7-methyl-3-[(thiophen-2-ylmethylamino)methyl]-1H-quinolin-2-one
CID 860989

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1H-quinolin-2-one?
The IUPAC name of 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1H-quinolin-2-one (CID 169128462) is 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1H-quinolin-2-one is C=C(/C=C\C=C(/C)Br)CNCc1cc2ccc(Cl)cc2[nH]c1=O.
What is the InChIKey of 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1H-quinolin-2-one?
The InChIKey is PZRWUMQJKNYIIQ-FBOMXQGKSA-N. The full InChI is InChI=1S/C18H18BrClN2O/c1-12(4-3-5-13(2)19)10-21-11-15-8-14-6-7-16(20)9-17(14)22-18(15)23/h3-9,21H,1,10-11H2,2H3,(H,22,23)/b4-3-,13-5+.
What are the key properties of 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1H-quinolin-2-one?
3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1H-quinolin-2-one has a molecular weight of 393.71 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3Z,5E)-6-bromo-2-methylidenehepta-3,5-dienyl]amino]methyl]-7-chloro-1H-quinolin-2-one is sourced from PubChem (CID 169128462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).