8-[(Z)-1-amino-2-[methyl-(methylideneamino)amino]ethenyl]-1-(3-ethyl-5-fluoro-4-pyridinyl)-3-methyl-7-(methylamino)imidazo[4,5-c]quinolin-2-one

C23H25FN8O — CID 146228442

IUPAC8-[(Z)-1-amino-2-[methyl-(methylideneamino)amino]ethenyl]-1-(3-ethyl-5-fluoro-4-pyridinyl)-3-methyl-7-(methylamino)imidazo[4,5-c]quinolin-2-one
SMILESC=NN(C)/C=C(\N)c1cc2c(cc1NC)ncc1c2n(-c2c(F)cncc2CC)c(=O)n1C
InChIInChI=1S/C23H25FN8O/c1-6-13-9-28-10-16(24)21(13)32-22-15-7-14(17(25)12-30(4)27-3)18(26-2)8-19(15)29-11-20(22)31(5)23(32)33/h7-12,26H,3,6,25H2,1-2,4-5H3/b17-12-
InChIKeyQDMLQPPHEXCYLU-ATVHPVEESA-N
MW448.51 g/mol
LogP2.82
Rot. Bonds6

About 8-[(Z)-1-amino-2-[methyl-(methylideneamino)amino]ethenyl]-1-(3-ethyl-5-fluoro-4-pyridinyl)-3-methyl-7-(methylamino)imidazo[4,5-c]quinolin-2-one

8-[(Z)-1-amino-2-[methyl-(methylideneamino)amino]ethenyl]-1-(3-ethyl-5-fluoro-4-pyridinyl)-3-methyl-7-(methylamino)imidazo[4,5-c]quinolin-2-one (PubChem CID 146228442) has the molecular formula C23H25FN8O and a molecular weight of 448.51 g/mol. Its IUPAC name is 8-[(Z)-1-amino-2-[methyl-(methylideneamino)amino]ethenyl]-1-(3-ethyl-5-fluoro-4-pyridinyl)-3-methyl-7-(methylamino)imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-[(Z)-1-amino-2-[methyl-(methylideneamino)amino]ethenyl]-1-(3-ethyl-5-fluoro-4-pyridinyl)-3-methyl-7-(methylamino)imidazo[4,5-c]quinolin-2-one
PubChem CID146228442
Molecular FormulaC23H25FN8O
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name8-[(Z)-1-amino-2-[methyl-(methylideneamino)amino]ethenyl]-1-(3-ethyl-5-fluoro-4-pyridinyl)-3-methyl-7-(methylamino)imidazo[4,5-c]quinolin-2-one
SMILESC=NN(C)/C=C(\N)c1cc2c(cc1NC)ncc1c2n(-c2c(F)cncc2CC)c(=O)n1C
InChIInChI=1S/C23H25FN8O/c1-6-13-9-28-10-16(24)21(13)32-22-15-7-14(17(25)12-30(4)27-3)18(26-2)8-19(15)29-11-20(22)31(5)23(32)33/h7-12,26H,3,6,25H2,1-2,4-5H3/b17-12-
InChIKeyQDMLQPPHEXCYLU-ATVHPVEESA-N
XLogP2.82
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(Z)-1-amino-2-[methyl-(methylideneamino)amino]ethenyl]-1-(3-ethyl-5-fluoro-4-pyridinyl)-3-methyl-7-(methylamino)imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-[(Z)-1-amino-2-[methyl-(methylideneamino)amino]ethenyl]-1-(3-ethyl-5-fluoro-4-pyridinyl)-3-methyl-7-(methylamino)imidazo[4,5-c]quinolin-2-one (CID 146228442) is 8-[(Z)-1-amino-2-[methyl-(methylideneamino)amino]ethenyl]-1-(3-ethyl-5-fluoro-4-pyridinyl)-3-methyl-7-(methylamino)imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-[(Z)-1-amino-2-[methyl-(methylideneamino)amino]ethenyl]-1-(3-ethyl-5-fluoro-4-pyridinyl)-3-methyl-7-(methylamino)imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-[(Z)-1-amino-2-[methyl-(methylideneamino)amino]ethenyl]-1-(3-ethyl-5-fluoro-4-pyridinyl)-3-methyl-7-(methylamino)imidazo[4,5-c]quinolin-2-one is C=NN(C)/C=C(\N)c1cc2c(cc1NC)ncc1c2n(-c2c(F)cncc2CC)c(=O)n1C.
What is the InChIKey of 8-[(Z)-1-amino-2-[methyl-(methylideneamino)amino]ethenyl]-1-(3-ethyl-5-fluoro-4-pyridinyl)-3-methyl-7-(methylamino)imidazo[4,5-c]quinolin-2-one?
The InChIKey is QDMLQPPHEXCYLU-ATVHPVEESA-N. The full InChI is InChI=1S/C23H25FN8O/c1-6-13-9-28-10-16(24)21(13)32-22-15-7-14(17(25)12-30(4)27-3)18(26-2)8-19(15)29-11-20(22)31(5)23(32)33/h7-12,26H,3,6,25H2,1-2,4-5H3/b17-12-.
What are the key properties of 8-[(Z)-1-amino-2-[methyl-(methylideneamino)amino]ethenyl]-1-(3-ethyl-5-fluoro-4-pyridinyl)-3-methyl-7-(methylamino)imidazo[4,5-c]quinolin-2-one?
8-[(Z)-1-amino-2-[methyl-(methylideneamino)amino]ethenyl]-1-(3-ethyl-5-fluoro-4-pyridinyl)-3-methyl-7-(methylamino)imidazo[4,5-c]quinolin-2-one has a molecular weight of 448.51 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(Z)-1-amino-2-[methyl-(methylideneamino)amino]ethenyl]-1-(3-ethyl-5-fluoro-4-pyridinyl)-3-methyl-7-(methylamino)imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 146228442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).