4,4-difluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one

C14H24F2N2O2S — CID 136574308

IUPAC4,4-difluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one
SMILESCC1CCN(C(=O)CC(C(F)F)N2CCOCC2)CCS1
InChIInChI=1S/C14H24F2N2O2S/c1-11-2-3-18(6-9-21-11)13(19)10-12(14(15)16)17-4-7-20-8-5-17/h11-12,14H,2-10H2,1H3
InChIKeyHTNIAIXVNJWZPV-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.70
Rot. Bonds4

About 4,4-difluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one

4,4-difluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one (PubChem CID 136574308) has the molecular formula C14H24F2N2O2S and a molecular weight of 322.42 g/mol. Its IUPAC name is 4,4-difluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4,4-difluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one
PubChem CID136574308
Molecular FormulaC14H24F2N2O2S
Molecular Weight322.42 g/mol
Exact Mass322.15
IUPAC Name4,4-difluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one
SMILESCC1CCN(C(=O)CC(C(F)F)N2CCOCC2)CCS1
InChIInChI=1S/C14H24F2N2O2S/c1-11-2-3-18(6-9-21-11)13(19)10-12(14(15)16)17-4-7-20-8-5-17/h11-12,14H,2-10H2,1H3
InChIKeyHTNIAIXVNJWZPV-UHFFFAOYSA-N
XLogP1.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one?
The IUPAC name of 4,4-difluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one (CID 136574308) is 4,4-difluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4,4-difluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one?
The canonical SMILES for 4,4-difluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one is CC1CCN(C(=O)CC(C(F)F)N2CCOCC2)CCS1.
What is the InChIKey of 4,4-difluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one?
The InChIKey is HTNIAIXVNJWZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N2O2S/c1-11-2-3-18(6-9-21-11)13(19)10-12(14(15)16)17-4-7-20-8-5-17/h11-12,14H,2-10H2,1H3.
What are the key properties of 4,4-difluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one?
4,4-difluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one has a molecular weight of 322.42 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(7-methyl-1,4-thiazepan-4-yl)-3-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 136574308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).