[[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel

C21H17ClFN3NiO2 — CID 145462902

IUPAC[[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel
SMILES[H]/[C-]=C(\C(=O)N(Cc1c[n+](O)cc2c(F)cccc12)c1cccc(Cl)c1)N(C)C=[Ni]
InChIInChI=1S/C21H17ClFN3O2.Ni/c1-14(24(2)3)21(27)26(17-7-4-6-16(22)10-17)12-15-11-25(28)13-19-18(15)8-5-9-20(19)23;/h1-2,4-11,13,28H,12H2,3H3;
InChIKeyIATCQRCCMVYMGK-UHFFFAOYSA-N
MW456.53 g/mol
LogP3.25
Rot. Bonds6

About [[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel

[[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel (PubChem CID 145462902) has the molecular formula C21H17ClFN3NiO2 and a molecular weight of 456.53 g/mol. Its IUPAC name is [[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel.

Molecular Properties

Compound Name[[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel
PubChem CID145462902
Molecular FormulaC21H17ClFN3NiO2
Molecular Weight456.53 g/mol
Exact Mass455.03
IUPAC Name[[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel
SMILES[H]/[C-]=C(\C(=O)N(Cc1c[n+](O)cc2c(F)cccc12)c1cccc(Cl)c1)N(C)C=[Ni]
InChIInChI=1S/C21H17ClFN3O2.Ni/c1-14(24(2)3)21(27)26(17-7-4-6-16(22)10-17)12-15-11-25(28)13-19-18(15)8-5-9-20(19)23;/h1-2,4-11,13,28H,12H2,3H3;
InChIKeyIATCQRCCMVYMGK-UHFFFAOYSA-N
XLogP3.25
TPSA47.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel?
The IUPAC name of [[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel (CID 145462902) is [[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel.
What is the SMILES notation for [[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel?
The canonical SMILES for [[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel is [H]/[C-]=C(\C(=O)N(Cc1c[n+](O)cc2c(F)cccc12)c1cccc(Cl)c1)N(C)C=[Ni].
What is the InChIKey of [[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel?
The InChIKey is IATCQRCCMVYMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2.Ni/c1-14(24(2)3)21(27)26(17-7-4-6-16(22)10-17)12-15-11-25(28)13-19-18(15)8-5-9-20(19)23;/h1-2,4-11,13,28H,12H2,3H3;.
What are the key properties of [[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel?
[[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel has a molecular weight of 456.53 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[3-chloro-N-[(8-fluoro-2-hydroxyisoquinolin-2-ium-4-yl)methyl]anilino]-3-oxoprop-1-en-2-yl]-methylamino]methylidenenickel is sourced from PubChem (CID 145462902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).