2-amino-1-[7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethylbutan-1-one

C18H26FN3O — CID 142706635

IUPAC2-amino-1-[7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)C(N)C(=O)N1CCC2C(C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C18H26FN3O/c1-18(2,3)16(20)17(23)21-9-8-14-15(11-21)22(14)10-12-4-6-13(19)7-5-12/h4-7,14-16H,8-11,20H2,1-3H3
InChIKeyOKPZDTKPBXETAM-UHFFFAOYSA-N
MW319.42 g/mol
LogP1.98
Rot. Bonds3

About 2-amino-1-[7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethylbutan-1-one

2-amino-1-[7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethylbutan-1-one (PubChem CID 142706635) has the molecular formula C18H26FN3O and a molecular weight of 319.42 g/mol. Its IUPAC name is 2-amino-1-[7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethylbutan-1-one
PubChem CID142706635
Molecular FormulaC18H26FN3O
Molecular Weight319.42 g/mol
Exact Mass319.21
IUPAC Name2-amino-1-[7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)C(N)C(=O)N1CCC2C(C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C18H26FN3O/c1-18(2,3)16(20)17(23)21-9-8-14-15(11-21)22(14)10-12-4-6-13(19)7-5-12/h4-7,14-16H,8-11,20H2,1-3H3
InChIKeyOKPZDTKPBXETAM-UHFFFAOYSA-N
XLogP1.98
TPSA49.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
CID 142706636
(2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 119896976
1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 69227173
tert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67506208
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
(2S)-2-amino-1-[4-(2,4-difluoroanilino)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 67538923
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897
2-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]-4-fluorobenzamide;hydrochloride
CID 69111007
[4-(1-aminoethyl)piperidin-1-yl]-[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanone
CID 119518177
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-[(4-chlorophenyl)methyl]piperazin-2-one
CID 119795947
(2S)-2-amino-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 61165604

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 2-amino-1-[7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethylbutan-1-one (CID 142706635) is 2-amino-1-[7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 2-amino-1-[7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 2-amino-1-[7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethylbutan-1-one is CC(C)(C)C(N)C(=O)N1CCC2C(C1)N2Cc1ccc(F)cc1.
What is the InChIKey of 2-amino-1-[7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethylbutan-1-one?
The InChIKey is OKPZDTKPBXETAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O/c1-18(2,3)16(20)17(23)21-9-8-14-15(11-21)22(14)10-12-4-6-13(19)7-5-12/h4-7,14-16H,8-11,20H2,1-3H3.
What are the key properties of 2-amino-1-[7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethylbutan-1-one?
2-amino-1-[7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethylbutan-1-one has a molecular weight of 319.42 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 142706635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).