2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide

C18H23FN4O — CID 50861350

IUPAC2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
SMILESCCN1c2cc(F)c(/C=N\NC(=O)CC#N)cc2C(C)CC1(C)C
InChIInChI=1S/C18H23FN4O/c1-5-23-16-9-15(19)13(11-21-22-17(24)6-7-20)8-14(16)12(2)10-18(23,3)4/h8-9,11-12H,5-6,10H2,1-4H3,(H,22,24)/b21-11-
InChIKeyJTRLJCODSWWOIP-NHDPSOOVSA-N
MW330.41 g/mol
LogP3.30
Rot. Bonds4

About 2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide

2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (PubChem CID 50861350) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
PubChem CID50861350
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
SMILESCCN1c2cc(F)c(/C=N\NC(=O)CC#N)cc2C(C)CC1(C)C
InChIInChI=1S/C18H23FN4O/c1-5-23-16-9-15(19)13(11-21-22-17(24)6-7-20)8-14(16)12(2)10-18(23,3)4/h8-9,11-12H,5-6,10H2,1-4H3,(H,22,24)/b21-11-
InChIKeyJTRLJCODSWWOIP-NHDPSOOVSA-N
XLogP3.30
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The IUPAC name of 2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide (CID 50861350) is 2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The canonical SMILES for 2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is CCN1c2cc(F)c(/C=N\NC(=O)CC#N)cc2C(C)CC1(C)C.
What is the InChIKey of 2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
The InChIKey is JTRLJCODSWWOIP-NHDPSOOVSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-5-23-16-9-15(19)13(11-21-22-17(24)6-7-20)8-14(16)12(2)10-18(23,3)4/h8-9,11-12H,5-6,10H2,1-4H3,(H,22,24)/b21-11-.
What are the key properties of 2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide?
2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide has a molecular weight of 330.41 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(Z)-(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide is sourced from PubChem (CID 50861350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).