1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(1S)-3-(5-methyl-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione

C17H23FN4O2 — CID 130455642

IUPAC1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(1S)-3-(5-methyl-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione
SMILESCc1cnc(C2CC3C[C@@H]3N2C(=O)C(=O)N2CCC(C)(F)CC2)[nH]1
InChIInChI=1S/C17H23FN4O2/c1-10-9-19-14(20-10)13-8-11-7-12(11)22(13)16(24)15(23)21-5-3-17(2,18)4-6-21/h9,11-13H,3-8H2,1-2H3,(H,19,20)/t11?,12-,13?/m0/s1
InChIKeyPOBOMEURFDJUKH-CPCZMJQVSA-N
MW334.40 g/mol
LogP1.73
Rot. Bonds1

About 1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(1S)-3-(5-methyl-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione

1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(1S)-3-(5-methyl-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione (PubChem CID 130455642) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(1S)-3-(5-methyl-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(1S)-3-(5-methyl-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione
PubChem CID130455642
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(1S)-3-(5-methyl-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione
SMILESCc1cnc(C2CC3C[C@@H]3N2C(=O)C(=O)N2CCC(C)(F)CC2)[nH]1
InChIInChI=1S/C17H23FN4O2/c1-10-9-19-14(20-10)13-8-11-7-12(11)22(13)16(24)15(23)21-5-3-17(2,18)4-6-21/h9,11-13H,3-8H2,1-2H3,(H,19,20)/t11?,12-,13?/m0/s1
InChIKeyPOBOMEURFDJUKH-CPCZMJQVSA-N
XLogP1.73
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(1S)-3-(5-methyl-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(1S)-3-(5-methyl-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione (CID 130455642) is 1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(1S)-3-(5-methyl-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(1S)-3-(5-methyl-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(1S)-3-(5-methyl-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione is Cc1cnc(C2CC3C[C@@H]3N2C(=O)C(=O)N2CCC(C)(F)CC2)[nH]1.
What is the InChIKey of 1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(1S)-3-(5-methyl-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione?
The InChIKey is POBOMEURFDJUKH-CPCZMJQVSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-10-9-19-14(20-10)13-8-11-7-12(11)22(13)16(24)15(23)21-5-3-17(2,18)4-6-21/h9,11-13H,3-8H2,1-2H3,(H,19,20)/t11?,12-,13?/m0/s1.
What are the key properties of 1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(1S)-3-(5-methyl-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione?
1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(1S)-3-(5-methyl-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione has a molecular weight of 334.40 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-4-methylpiperidin-1-yl)-2-[(1S)-3-(5-methyl-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexan-2-yl]ethane-1,2-dione is sourced from PubChem (CID 130455642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).