(1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

C16H19FN2O — CID 6939810

IUPAC(1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C\c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O/c1-16-9-3-2-4-13(16)14(16)15(20)19-18-10-11-5-7-12(17)8-6-11/h5-8,10,13-14H,2-4,9H2,1H3,(H,19,20)/b18-10-/t13-,14+,16+/m1/s1
InChIKeyARKQPFCUHVXHMV-SPLXDCTISA-N
MW274.34 g/mol
LogP3.10
Rot. Bonds3

About (1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide

(1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 6939810) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is (1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound Name(1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
PubChem CID6939810
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name(1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
SMILESC[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C\c1ccc(F)cc1
InChIInChI=1S/C16H19FN2O/c1-16-9-3-2-4-13(16)14(16)15(20)19-18-10-11-5-7-12(17)8-6-11/h5-8,10,13-14H,2-4,9H2,1H3,(H,19,20)/b18-10-/t13-,14+,16+/m1/s1
InChIKeyARKQPFCUHVXHMV-SPLXDCTISA-N
XLogP3.10
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.10
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'}

Analyze (1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide with MolForge

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Related Compounds

(1R,6R,7S)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 11907641
(1S,6R,7S)-N-[(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 129437613
(1S,6S,7S)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 136664067
(1S,6S,7R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 137027687
(1R,6R,7R)-1-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 98719836
2-[4-[(Z)-[[(1R,6S,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 98078960
2-[4-[(Z)-[[(1R,6R,7S)-1-methylbicyclo[4.1.0]heptane-7-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 40932753
(1R,6R,7S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 40556162
(1S,6S,7R)-1-methyl-N-[(5-methylfuran-2-yl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 124865604
(1R,6S,7S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98070074
(1R,6R,7S)-N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 51414270
(1S,6R,7R)-1-methyl-N-[(E)-thiophen-2-ylmethylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
CID 7456517

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of (1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide (CID 6939810) is (1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for (1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for (1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C\c1ccc(F)cc1.
What is the InChIKey of (1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is ARKQPFCUHVXHMV-SPLXDCTISA-N. The full InChI is InChI=1S/C16H19FN2O/c1-16-9-3-2-4-13(16)14(16)15(20)19-18-10-11-5-7-12(17)8-6-11/h5-8,10,13-14H,2-4,9H2,1H3,(H,19,20)/b18-10-/t13-,14+,16+/m1/s1.
What are the key properties of (1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide?
(1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 274.34 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7R)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 6939810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).