(1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide

C18H24FN3O2 — CID 98203726

IUPAC(1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC1(C)[C@H]2CN(C(=O)NCCCNC(=O)c3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C18H24FN3O2/c1-18(2)14-10-22(11-15(14)18)17(24)21-8-4-7-20-16(23)12-5-3-6-13(19)9-12/h3,5-6,9,14-15H,4,7-8,10-11H2,1-2H3,(H,20,23)(H,21,24)/t14-,15-/m0/s1
InChIKeyIDDGQXPBDCRBFC-GJZGRUSLSA-N
MW333.41 g/mol
LogP2.24
Rot. Bonds5

About (1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 98203726) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is (1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID98203726
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name(1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC1(C)[C@H]2CN(C(=O)NCCCNC(=O)c3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C18H24FN3O2/c1-18(2)14-10-22(11-15(14)18)17(24)21-8-4-7-20-16(23)12-5-3-6-13(19)9-12/h3,5-6,9,14-15H,4,7-8,10-11H2,1-2H3,(H,20,23)(H,21,24)/t14-,15-/m0/s1
InChIKeyIDDGQXPBDCRBFC-GJZGRUSLSA-N
XLogP2.24
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 ≤ 52.24
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

N-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide
CID 86937809
(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-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 98203376
1-[3-[(3-fluorobenzoyl)amino]propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001642
3-fluoro-N-[3-(methylamino)propyl]benzamide
CID 43600651
N-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide
CID 84592334
3-fluoro-N-octadecylbenzamide
CID 91711883
N-[3-(4-aminopentanoylamino)propyl]-3-fluorobenzamide
CID 120562623
3-fluoro-N-[3-[[2-(1-hydroxycyclopentyl)acetyl]amino]propyl]benzamide
CID 111538436
N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-fluorobenzamide
CID 11502070
N-[3-[(N,N'-dimethylcarbamimidoyl)amino]propyl]-3-fluorobenzamide;hydroiodide
CID 111117528
N-[2-[(3-fluorobenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540166

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 98203726) is (1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide is CC1(C)[C@H]2CN(C(=O)NCCCNC(=O)c3cccc(F)c3)C[C@@H]21.
What is the InChIKey of (1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is IDDGQXPBDCRBFC-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-18(2)14-10-22(11-15(14)18)17(24)21-8-4-7-20-16(23)12-5-3-6-13(19)9-12/h3,5-6,9,14-15H,4,7-8,10-11H2,1-2H3,(H,20,23)(H,21,24)/t14-,15-/m0/s1.
What are the key properties of (1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 333.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 98203726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).