ethane;6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole;oxolane

C19H31FN2O — CID 176685556

IUPACethane;6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole;oxolane
SMILESC1CCOC1.CC.CCC1=CC(F)=c2ncn(C(C)C)c2=CC1
InChIInChI=1S/C13H17FN2.C4H8O.C2H6/c1-4-10-5-6-12-13(11(14)7-10)15-8-16(12)9(2)3;1-2-4-5-3-1;1-2/h6-9H,4-5H2,1-3H3;1-4H2;1-2H3
InChIKeyCGZNZKYPLNJVOS-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.89
Rot. Bonds2

About ethane;6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole;oxolane

ethane;6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole;oxolane (PubChem CID 176685556) has the molecular formula C19H31FN2O and a molecular weight of 322.47 g/mol. Its IUPAC name is ethane;6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole;oxolane.

Molecular Properties

Compound Nameethane;6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole;oxolane
PubChem CID176685556
Molecular FormulaC19H31FN2O
Molecular Weight322.47 g/mol
Exact Mass322.24
IUPAC Nameethane;6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole;oxolane
SMILESC1CCOC1.CC.CCC1=CC(F)=c2ncn(C(C)C)c2=CC1
InChIInChI=1S/C13H17FN2.C4H8O.C2H6/c1-4-10-5-6-12-13(11(14)7-10)15-8-16(12)9(2)3;1-2-4-5-3-1;1-2/h6-9H,4-5H2,1-3H3;1-4H2;1-2H3
InChIKeyCGZNZKYPLNJVOS-UHFFFAOYSA-N
XLogP3.89
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole;oxolane?
The IUPAC name of ethane;6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole;oxolane (CID 176685556) is ethane;6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole;oxolane.
What is the SMILES notation for ethane;6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole;oxolane?
The canonical SMILES for ethane;6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole;oxolane is C1CCOC1.CC.CCC1=CC(F)=c2ncn(C(C)C)c2=CC1.
What is the InChIKey of ethane;6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole;oxolane?
The InChIKey is CGZNZKYPLNJVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2.C4H8O.C2H6/c1-4-10-5-6-12-13(11(14)7-10)15-8-16(12)9(2)3;1-2-4-5-3-1;1-2/h6-9H,4-5H2,1-3H3;1-4H2;1-2H3.
What are the key properties of ethane;6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole;oxolane?
ethane;6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole;oxolane has a molecular weight of 322.47 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethyl-4-fluoro-1-propan-2-yl-7H-cyclohepta[d]imidazole;oxolane is sourced from PubChem (CID 176685556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).