3-cyclopropyl-1-(2,2-difluoroethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione

C12H18F2N2O2 — CID 64883612

IUPAC3-cyclopropyl-1-(2,2-difluoroethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(C2CC2)C(=O)N1CC(F)F
InChIInChI=1S/C12H18F2N2O2/c1-7-5-10(17)15-12(2,8-3-4-8)11(18)16(7)6-9(13)14/h7-9H,3-6H2,1-2H3,(H,15,17)
InChIKeyPECMCNJWYHBAPD-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.16
Rot. Bonds3

About 3-cyclopropyl-1-(2,2-difluoroethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione

3-cyclopropyl-1-(2,2-difluoroethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 64883612) has the molecular formula C12H18F2N2O2 and a molecular weight of 260.28 g/mol. Its IUPAC name is 3-cyclopropyl-1-(2,2-difluoroethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-(2,2-difluoroethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione
PubChem CID64883612
Molecular FormulaC12H18F2N2O2
Molecular Weight260.28 g/mol
Exact Mass260.13
IUPAC Name3-cyclopropyl-1-(2,2-difluoroethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(C2CC2)C(=O)N1CC(F)F
InChIInChI=1S/C12H18F2N2O2/c1-7-5-10(17)15-12(2,8-3-4-8)11(18)16(7)6-9(13)14/h7-9H,3-6H2,1-2H3,(H,15,17)
InChIKeyPECMCNJWYHBAPD-UHFFFAOYSA-N
XLogP1.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(2,2-difluoroethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-1-(2,2-difluoroethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione (CID 64883612) is 3-cyclopropyl-1-(2,2-difluoroethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-1-(2,2-difluoroethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-1-(2,2-difluoroethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione is CC1CC(=O)NC(C)(C2CC2)C(=O)N1CC(F)F.
What is the InChIKey of 3-cyclopropyl-1-(2,2-difluoroethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is PECMCNJWYHBAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O2/c1-7-5-10(17)15-12(2,8-3-4-8)11(18)16(7)6-9(13)14/h7-9H,3-6H2,1-2H3,(H,15,17).
What are the key properties of 3-cyclopropyl-1-(2,2-difluoroethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione?
3-cyclopropyl-1-(2,2-difluoroethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 260.28 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(2,2-difluoroethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).