1-(3-fluoropropyl)-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione

C12H21FN2O2 — CID 81110437

IUPAC1-(3-fluoropropyl)-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CC(C)N(CCCF)C1=O
InChIInChI=1S/C12H21FN2O2/c1-8(2)11-12(17)15(6-4-5-13)9(3)7-10(16)14-11/h8-9,11H,4-7H2,1-3H3,(H,14,16)
InChIKeyUAOYHQINIQLKTD-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.11
Rot. Bonds4

About 1-(3-fluoropropyl)-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione

1-(3-fluoropropyl)-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 81110437) has the molecular formula C12H21FN2O2 and a molecular weight of 244.31 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-fluoropropyl)-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione
PubChem CID81110437
Molecular FormulaC12H21FN2O2
Molecular Weight244.31 g/mol
Exact Mass244.16
IUPAC Name1-(3-fluoropropyl)-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CC(C)N(CCCF)C1=O
InChIInChI=1S/C12H21FN2O2/c1-8(2)11-12(17)15(6-4-5-13)9(3)7-10(16)14-11/h8-9,11H,4-7H2,1-3H3,(H,14,16)
InChIKeyUAOYHQINIQLKTD-UHFFFAOYSA-N
XLogP1.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-fluoropropyl)-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione (CID 81110437) is 1-(3-fluoropropyl)-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-fluoropropyl)-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-fluoropropyl)-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione is CC(C)C1NC(=O)CC(C)N(CCCF)C1=O.
What is the InChIKey of 1-(3-fluoropropyl)-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is UAOYHQINIQLKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O2/c1-8(2)11-12(17)15(6-4-5-13)9(3)7-10(16)14-11/h8-9,11H,4-7H2,1-3H3,(H,14,16).
What are the key properties of 1-(3-fluoropropyl)-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione?
1-(3-fluoropropyl)-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 244.31 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-7-methyl-3-propan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 81110437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).