trans-(1R,2R)-2-(4-fluorophenyl)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide

C21H18FN3O — CID 134144150

IUPACtrans-(1R,2R)-2-(4-fluorophenyl)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide
SMILESCc1cc(/C=N/NC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)cc2cccnc12
InChIInChI=1S/C21H18FN3O/c1-13-9-14(10-16-3-2-8-23-20(13)16)12-24-25-21(26)19-11-18(19)15-4-6-17(22)7-5-15/h2-10,12,18-19H,11H2,1H3,(H,25,26)/b24-12+/t18-,19+/m0/s1
InChIKeyGYYSOBXJKXWXOC-AOHHAFIYSA-N
MW347.39 g/mol
LogP3.94
Rot. Bonds4

About trans-(1R,2R)-2-(4-fluorophenyl)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(4-fluorophenyl)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide (PubChem CID 134144150) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-fluorophenyl)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-fluorophenyl)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide
PubChem CID134144150
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Nametrans-(1R,2R)-2-(4-fluorophenyl)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide
SMILESCc1cc(/C=N/NC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)cc2cccnc12
InChIInChI=1S/C21H18FN3O/c1-13-9-14(10-16-3-2-8-23-20(13)16)12-24-25-21(26)19-11-18(19)15-4-6-17(22)7-5-15/h2-10,12,18-19H,11H2,1H3,(H,25,26)/b24-12+/t18-,19+/m0/s1
InChIKeyGYYSOBXJKXWXOC-AOHHAFIYSA-N
XLogP3.94
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 trans-(1R,2R)-2-(4-fluorophenyl)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(4-fluorophenyl)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide (CID 134144150) is trans-(1R,2R)-2-(4-fluorophenyl)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(4-fluorophenyl)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(4-fluorophenyl)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide is Cc1cc(/C=N/NC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)cc2cccnc12.
What is the InChIKey of trans-(1R,2R)-2-(4-fluorophenyl)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide?
The InChIKey is GYYSOBXJKXWXOC-AOHHAFIYSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-13-9-14(10-16-3-2-8-23-20(13)16)12-24-25-21(26)19-11-18(19)15-4-6-17(22)7-5-15/h2-10,12,18-19H,11H2,1H3,(H,25,26)/b24-12+/t18-,19+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(4-fluorophenyl)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(4-fluorophenyl)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-fluorophenyl)-N-[(E)-(8-methylquinolin-6-yl)methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 134144150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).