(1S,8R)-N-[1-(4-fluorophenyl)butylideneamino]bicyclo[6.1.0]nonane-9-carboxamide

C20H27FN2O — CID 129439707

IUPAC(1S,8R)-N-[1-(4-fluorophenyl)butylideneamino]bicyclo[6.1.0]nonane-9-carboxamide
SMILESCCCC(=NNC(=O)C1[C@H]2CCCCCC[C@@H]12)c1ccc(F)cc1
InChIInChI=1S/C20H27FN2O/c1-2-7-18(14-10-12-15(21)13-11-14)22-23-20(24)19-16-8-5-3-4-6-9-17(16)19/h10-13,16-17,19H,2-9H2,1H3,(H,23,24)/t16-,17+,19?
InChIKeyNYWYBCDKBMENSU-JJTKIYQPSA-N
MW330.45 g/mol
LogP4.66
Rot. Bonds5

About (1S,8R)-N-[1-(4-fluorophenyl)butylideneamino]bicyclo[6.1.0]nonane-9-carboxamide

(1S,8R)-N-[1-(4-fluorophenyl)butylideneamino]bicyclo[6.1.0]nonane-9-carboxamide (PubChem CID 129439707) has the molecular formula C20H27FN2O and a molecular weight of 330.45 g/mol. Its IUPAC name is (1S,8R)-N-[1-(4-fluorophenyl)butylideneamino]bicyclo[6.1.0]nonane-9-carboxamide.

Molecular Properties

Compound Name(1S,8R)-N-[1-(4-fluorophenyl)butylideneamino]bicyclo[6.1.0]nonane-9-carboxamide
PubChem CID129439707
Molecular FormulaC20H27FN2O
Molecular Weight330.45 g/mol
Exact Mass330.21
IUPAC Name(1S,8R)-N-[1-(4-fluorophenyl)butylideneamino]bicyclo[6.1.0]nonane-9-carboxamide
SMILESCCCC(=NNC(=O)C1[C@H]2CCCCCC[C@@H]12)c1ccc(F)cc1
InChIInChI=1S/C20H27FN2O/c1-2-7-18(14-10-12-15(21)13-11-14)22-23-20(24)19-16-8-5-3-4-6-9-17(16)19/h10-13,16-17,19H,2-9H2,1H3,(H,23,24)/t16-,17+,19?
InChIKeyNYWYBCDKBMENSU-JJTKIYQPSA-N
XLogP4.66
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S,8R)-N-[1-(4-fluorophenyl)butylideneamino]bicyclo[6.1.0]nonane-9-carboxamide?
The IUPAC name of (1S,8R)-N-[1-(4-fluorophenyl)butylideneamino]bicyclo[6.1.0]nonane-9-carboxamide (CID 129439707) is (1S,8R)-N-[1-(4-fluorophenyl)butylideneamino]bicyclo[6.1.0]nonane-9-carboxamide.
What is the SMILES notation for (1S,8R)-N-[1-(4-fluorophenyl)butylideneamino]bicyclo[6.1.0]nonane-9-carboxamide?
The canonical SMILES for (1S,8R)-N-[1-(4-fluorophenyl)butylideneamino]bicyclo[6.1.0]nonane-9-carboxamide is CCCC(=NNC(=O)C1[C@H]2CCCCCC[C@@H]12)c1ccc(F)cc1.
What is the InChIKey of (1S,8R)-N-[1-(4-fluorophenyl)butylideneamino]bicyclo[6.1.0]nonane-9-carboxamide?
The InChIKey is NYWYBCDKBMENSU-JJTKIYQPSA-N. The full InChI is InChI=1S/C20H27FN2O/c1-2-7-18(14-10-12-15(21)13-11-14)22-23-20(24)19-16-8-5-3-4-6-9-17(16)19/h10-13,16-17,19H,2-9H2,1H3,(H,23,24)/t16-,17+,19?.
What are the key properties of (1S,8R)-N-[1-(4-fluorophenyl)butylideneamino]bicyclo[6.1.0]nonane-9-carboxamide?
(1S,8R)-N-[1-(4-fluorophenyl)butylideneamino]bicyclo[6.1.0]nonane-9-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-N-[1-(4-fluorophenyl)butylideneamino]bicyclo[6.1.0]nonane-9-carboxamide is sourced from PubChem (CID 129439707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).