(1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide

C18H24FN3O2 — CID 98203376

IUPAC(1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC1(C)[C@H]2CN(C(=O)NCCNC(=O)Cc3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C18H24FN3O2/c1-18(2)14-10-22(11-15(14)18)17(24)21-7-6-20-16(23)9-12-4-3-5-13(19)8-12/h3-5,8,14-15H,6-7,9-11H2,1-2H3,(H,20,23)(H,21,24)/t14-,15-/m0/s1
InChIKeyYORWRDXBOXUVSQ-GJZGRUSLSA-N
MW333.41 g/mol
LogP1.78
Rot. Bonds5

About (1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 98203376) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is (1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID98203376
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name(1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC1(C)[C@H]2CN(C(=O)NCCNC(=O)Cc3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C18H24FN3O2/c1-18(2)14-10-22(11-15(14)18)17(24)21-7-6-20-16(23)9-12-4-3-5-13(19)8-12/h3-5,8,14-15H,6-7,9-11H2,1-2H3,(H,20,23)(H,21,24)/t14-,15-/m0/s1
InChIKeyYORWRDXBOXUVSQ-GJZGRUSLSA-N
XLogP1.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 95932918
(1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 98203726
4-(azepane-1-carbonyl)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]piperidine-1-carboxamide
CID 86875056
N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111739446
2-(3-fluorophenyl)-N-[2-[2-(methylamino)ethylamino]-2-oxoethyl]acetamide;hydrochloride
CID 119501890
N-[2-(cycloheptylamino)ethyl]-2-(3-fluorophenyl)acetamide;hydrochloride
CID 119261120
2-(3-fluorophenyl)-N-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]acetamide
CID 110716952
N-[2-[2-(ethylamino)ethylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 119506773
N-(3-aminopropyl)-2-(3-fluorophenyl)acetamide
CID 24690236
2-[[2-(3-fluorophenyl)acetyl]amino]ethyl acetate
CID 151755820
N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-2-hydroxy-2-phenylacetamide
CID 111432590
2-(3-fluorophenyl)-N-[2-[(6-methylpyrimidin-4-yl)amino]ethyl]acetamide
CID 133300301

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 98203376) is (1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide is CC1(C)[C@H]2CN(C(=O)NCCNC(=O)Cc3cccc(F)c3)C[C@@H]21.
What is the InChIKey of (1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is YORWRDXBOXUVSQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-18(2)14-10-22(11-15(14)18)17(24)21-7-6-20-16(23)9-12-4-3-5-13(19)8-12/h3-5,8,14-15H,6-7,9-11H2,1-2H3,(H,20,23)(H,21,24)/t14-,15-/m0/s1.
What are the key properties of (1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 98203376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).