1-[4,5-di(propan-2-yl)-1,4-diazepan-1-yl]-2-fluoropropan-1-one

C14H27FN2O — CID 175612269

IUPAC1-[4,5-di(propan-2-yl)-1,4-diazepan-1-yl]-2-fluoropropan-1-one
SMILESCC(F)C(=O)N1CCC(C(C)C)N(C(C)C)CC1
InChIInChI=1S/C14H27FN2O/c1-10(2)13-6-7-16(14(18)12(5)15)8-9-17(13)11(3)4/h10-13H,6-9H2,1-5H3
InChIKeyGAPCMOMXDMFUOR-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.31
Rot. Bonds3

About 1-[4,5-di(propan-2-yl)-1,4-diazepan-1-yl]-2-fluoropropan-1-one

1-[4,5-di(propan-2-yl)-1,4-diazepan-1-yl]-2-fluoropropan-1-one (PubChem CID 175612269) has the molecular formula C14H27FN2O and a molecular weight of 258.38 g/mol. Its IUPAC name is 1-[4,5-di(propan-2-yl)-1,4-diazepan-1-yl]-2-fluoropropan-1-one.

Molecular Properties

Compound Name1-[4,5-di(propan-2-yl)-1,4-diazepan-1-yl]-2-fluoropropan-1-one
PubChem CID175612269
Molecular FormulaC14H27FN2O
Molecular Weight258.38 g/mol
Exact Mass258.21
IUPAC Name1-[4,5-di(propan-2-yl)-1,4-diazepan-1-yl]-2-fluoropropan-1-one
SMILESCC(F)C(=O)N1CCC(C(C)C)N(C(C)C)CC1
InChIInChI=1S/C14H27FN2O/c1-10(2)13-6-7-16(14(18)12(5)15)8-9-17(13)11(3)4/h10-13H,6-9H2,1-5H3
InChIKeyGAPCMOMXDMFUOR-UHFFFAOYSA-N
XLogP2.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-di(propan-2-yl)-1,4-diazepan-1-yl]-2-fluoropropan-1-one?
The IUPAC name of 1-[4,5-di(propan-2-yl)-1,4-diazepan-1-yl]-2-fluoropropan-1-one (CID 175612269) is 1-[4,5-di(propan-2-yl)-1,4-diazepan-1-yl]-2-fluoropropan-1-one.
What is the SMILES notation for 1-[4,5-di(propan-2-yl)-1,4-diazepan-1-yl]-2-fluoropropan-1-one?
The canonical SMILES for 1-[4,5-di(propan-2-yl)-1,4-diazepan-1-yl]-2-fluoropropan-1-one is CC(F)C(=O)N1CCC(C(C)C)N(C(C)C)CC1.
What is the InChIKey of 1-[4,5-di(propan-2-yl)-1,4-diazepan-1-yl]-2-fluoropropan-1-one?
The InChIKey is GAPCMOMXDMFUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FN2O/c1-10(2)13-6-7-16(14(18)12(5)15)8-9-17(13)11(3)4/h10-13H,6-9H2,1-5H3.
What are the key properties of 1-[4,5-di(propan-2-yl)-1,4-diazepan-1-yl]-2-fluoropropan-1-one?
1-[4,5-di(propan-2-yl)-1,4-diazepan-1-yl]-2-fluoropropan-1-one has a molecular weight of 258.38 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-di(propan-2-yl)-1,4-diazepan-1-yl]-2-fluoropropan-1-one is sourced from PubChem (CID 175612269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).