(6S)-6-(5,6-difluorocyclohexa-1,5-dien-1-yl)-1-(2,2-dimethylpropyl)azepan-2-one

C17H25F2NO — CID 71164858

IUPAC(6S)-6-(5,6-difluorocyclohexa-1,5-dien-1-yl)-1-(2,2-dimethylpropyl)azepan-2-one
SMILESCC(C)(C)CN1C[C@H](C2=CCCC(F)=C2F)CCCC1=O
InChIInChI=1S/C17H25F2NO/c1-17(2,3)11-20-10-12(6-4-9-15(20)21)13-7-5-8-14(18)16(13)19/h7,12H,4-6,8-11H2,1-3H3/t12-/m1/s1
InChIKeyXXCBKTHCTABJTE-GFCCVEGCSA-N
MW297.39 g/mol
LogP4.53
Rot. Bonds2

About (6S)-6-(5,6-difluorocyclohexa-1,5-dien-1-yl)-1-(2,2-dimethylpropyl)azepan-2-one

(6S)-6-(5,6-difluorocyclohexa-1,5-dien-1-yl)-1-(2,2-dimethylpropyl)azepan-2-one (PubChem CID 71164858) has the molecular formula C17H25F2NO and a molecular weight of 297.39 g/mol. Its IUPAC name is (6S)-6-(5,6-difluorocyclohexa-1,5-dien-1-yl)-1-(2,2-dimethylpropyl)azepan-2-one.

Molecular Properties

Compound Name(6S)-6-(5,6-difluorocyclohexa-1,5-dien-1-yl)-1-(2,2-dimethylpropyl)azepan-2-one
PubChem CID71164858
Molecular FormulaC17H25F2NO
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name(6S)-6-(5,6-difluorocyclohexa-1,5-dien-1-yl)-1-(2,2-dimethylpropyl)azepan-2-one
SMILESCC(C)(C)CN1C[C@H](C2=CCCC(F)=C2F)CCCC1=O
InChIInChI=1S/C17H25F2NO/c1-17(2,3)11-20-10-12(6-4-9-15(20)21)13-7-5-8-14(18)16(13)19/h7,12H,4-6,8-11H2,1-3H3/t12-/m1/s1
InChIKeyXXCBKTHCTABJTE-GFCCVEGCSA-N
XLogP4.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(5,6-difluorocyclohexa-1,5-dien-1-yl)-1-(2,2-dimethylpropyl)azepan-2-one?
The IUPAC name of (6S)-6-(5,6-difluorocyclohexa-1,5-dien-1-yl)-1-(2,2-dimethylpropyl)azepan-2-one (CID 71164858) is (6S)-6-(5,6-difluorocyclohexa-1,5-dien-1-yl)-1-(2,2-dimethylpropyl)azepan-2-one.
What is the SMILES notation for (6S)-6-(5,6-difluorocyclohexa-1,5-dien-1-yl)-1-(2,2-dimethylpropyl)azepan-2-one?
The canonical SMILES for (6S)-6-(5,6-difluorocyclohexa-1,5-dien-1-yl)-1-(2,2-dimethylpropyl)azepan-2-one is CC(C)(C)CN1C[C@H](C2=CCCC(F)=C2F)CCCC1=O.
What is the InChIKey of (6S)-6-(5,6-difluorocyclohexa-1,5-dien-1-yl)-1-(2,2-dimethylpropyl)azepan-2-one?
The InChIKey is XXCBKTHCTABJTE-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H25F2NO/c1-17(2,3)11-20-10-12(6-4-9-15(20)21)13-7-5-8-14(18)16(13)19/h7,12H,4-6,8-11H2,1-3H3/t12-/m1/s1.
What are the key properties of (6S)-6-(5,6-difluorocyclohexa-1,5-dien-1-yl)-1-(2,2-dimethylpropyl)azepan-2-one?
(6S)-6-(5,6-difluorocyclohexa-1,5-dien-1-yl)-1-(2,2-dimethylpropyl)azepan-2-one has a molecular weight of 297.39 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(5,6-difluorocyclohexa-1,5-dien-1-yl)-1-(2,2-dimethylpropyl)azepan-2-one is sourced from PubChem (CID 71164858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).