2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole

C20H30FN3 — CID 176685776

IUPAC2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
SMILESCC(C)C1=CC(F)=c2nc(C(C)(C)N3CCC3)n(C(C)C)c2=CC1
InChIInChI=1S/C20H30FN3/c1-13(2)15-8-9-17-18(16(21)12-15)22-19(24(17)14(3)4)20(5,6)23-10-7-11-23/h9,12-14H,7-8,10-11H2,1-6H3
InChIKeyCKKKPCDEWWSSBX-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.25
Rot. Bonds4

About 2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole

2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole (PubChem CID 176685776) has the molecular formula C20H30FN3 and a molecular weight of 331.48 g/mol. Its IUPAC name is 2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole.

Molecular Properties

Compound Name2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
PubChem CID176685776
Molecular FormulaC20H30FN3
Molecular Weight331.48 g/mol
Exact Mass331.24
IUPAC Name2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
SMILESCC(C)C1=CC(F)=c2nc(C(C)(C)N3CCC3)n(C(C)C)c2=CC1
InChIInChI=1S/C20H30FN3/c1-13(2)15-8-9-17-18(16(21)12-15)22-19(24(17)14(3)4)20(5,6)23-10-7-11-23/h9,12-14H,7-8,10-11H2,1-6H3
InChIKeyCKKKPCDEWWSSBX-UHFFFAOYSA-N
XLogP3.25
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685424
2-[2-(3,3-difluoroazetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685695
4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685572
4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685852
ethane;2-ethyl-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685423
ethane;4-fluoro-2-(3-fluorooxetan-3-yl)-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole
CID 176685851

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The IUPAC name of 2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole (CID 176685776) is 2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole.
What is the SMILES notation for 2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The canonical SMILES for 2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole is CC(C)C1=CC(F)=c2nc(C(C)(C)N3CCC3)n(C(C)C)c2=CC1.
What is the InChIKey of 2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
The InChIKey is CKKKPCDEWWSSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3/c1-13(2)15-8-9-17-18(16(21)12-15)22-19(24(17)14(3)4)20(5,6)23-10-7-11-23/h9,12-14H,7-8,10-11H2,1-6H3.
What are the key properties of 2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole?
2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole has a molecular weight of 331.48 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-1-yl)propan-2-yl]-4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole is sourced from PubChem (CID 176685776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).