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

C20H33FN2O — CID 176685848

IUPACethane;4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;oxolane
SMILESC1CCOC1.CC.CC(C)C1=CC(F)=c2ncn(C(C)C)c2=CC1
InChIInChI=1S/C14H19FN2.C4H8O.C2H6/c1-9(2)11-5-6-13-14(12(15)7-11)16-8-17(13)10(3)4;1-2-4-5-3-1;1-2/h6-10H,5H2,1-4H3;1-4H2;1-2H3
InChIKeyRXGLNOWEQSUGQA-UHFFFAOYSA-N
MW336.50 g/mol
LogP4.13
Rot. Bonds2

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

ethane;4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;oxolane (PubChem CID 176685848) has the molecular formula C20H33FN2O and a molecular weight of 336.50 g/mol. Its IUPAC name is ethane;4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;oxolane.

Molecular Properties

Compound Nameethane;4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;oxolane
PubChem CID176685848
Molecular FormulaC20H33FN2O
Molecular Weight336.50 g/mol
Exact Mass336.26
IUPAC Nameethane;4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;oxolane
SMILESC1CCOC1.CC.CC(C)C1=CC(F)=c2ncn(C(C)C)c2=CC1
InChIInChI=1S/C14H19FN2.C4H8O.C2H6/c1-9(2)11-5-6-13-14(12(15)7-11)16-8-17(13)10(3)4;1-2-4-5-3-1;1-2/h6-10H,5H2,1-4H3;1-4H2;1-2H3
InChIKeyRXGLNOWEQSUGQA-UHFFFAOYSA-N
XLogP4.13
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;oxolane?
The IUPAC name of ethane;4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;oxolane (CID 176685848) is ethane;4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;oxolane.
What is the SMILES notation for ethane;4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;oxolane?
The canonical SMILES for ethane;4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;oxolane is C1CCOC1.CC.CC(C)C1=CC(F)=c2ncn(C(C)C)c2=CC1.
What is the InChIKey of ethane;4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;oxolane?
The InChIKey is RXGLNOWEQSUGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2.C4H8O.C2H6/c1-9(2)11-5-6-13-14(12(15)7-11)16-8-17(13)10(3)4;1-2-4-5-3-1;1-2/h6-10H,5H2,1-4H3;1-4H2;1-2H3.
What are the key properties of ethane;4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;oxolane?
ethane;4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;oxolane has a molecular weight of 336.50 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-fluoro-1,6-di(propan-2-yl)-7H-cyclohepta[d]imidazole;oxolane is sourced from PubChem (CID 176685848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).