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

C11H19FN2O2 — CID 81110438

IUPAC1-(3-fluoropropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(CCCF)C1=O
InChIInChI=1S/C11H19FN2O2/c1-8(2)10-11(16)14(6-3-5-12)7-4-9(15)13-10/h8,10H,3-7H2,1-2H3,(H,13,15)
InChIKeyHYQSQHLYUJXRPT-UHFFFAOYSA-N
MW230.28 g/mol
LogP0.72
Rot. Bonds4

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

1-(3-fluoropropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 81110438) has the molecular formula C11H19FN2O2 and a molecular weight of 230.28 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-fluoropropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
PubChem CID81110438
Molecular FormulaC11H19FN2O2
Molecular Weight230.28 g/mol
Exact Mass230.14
IUPAC Name1-(3-fluoropropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(CCCF)C1=O
InChIInChI=1S/C11H19FN2O2/c1-8(2)10-11(16)14(6-3-5-12)7-4-9(15)13-10/h8,10H,3-7H2,1-2H3,(H,13,15)
InChIKeyHYQSQHLYUJXRPT-UHFFFAOYSA-N
XLogP0.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-fluoropropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (CID 81110438) is 1-(3-fluoropropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-fluoropropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-fluoropropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione is CC(C)C1NC(=O)CCN(CCCF)C1=O.
What is the InChIKey of 1-(3-fluoropropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is HYQSQHLYUJXRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN2O2/c1-8(2)10-11(16)14(6-3-5-12)7-4-9(15)13-10/h8,10H,3-7H2,1-2H3,(H,13,15).
What are the key properties of 1-(3-fluoropropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
1-(3-fluoropropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 230.28 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-3-propan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 81110438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).