1-(2,2-difluoroethyl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione

C12H20F2N2O2 — CID 64883942

IUPAC1-(2,2-difluoroethyl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CC(C)N(CC(F)F)C1=O
InChIInChI=1S/C12H20F2N2O2/c1-7(2)4-9-12(18)16(6-10(13)14)8(3)5-11(17)15-9/h7-10H,4-6H2,1-3H3,(H,15,17)
InChIKeyPKDPDLAATQUEMV-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.40
Rot. Bonds4

About 1-(2,2-difluoroethyl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione

1-(2,2-difluoroethyl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione (PubChem CID 64883942) has the molecular formula C12H20F2N2O2 and a molecular weight of 262.30 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
PubChem CID64883942
Molecular FormulaC12H20F2N2O2
Molecular Weight262.30 g/mol
Exact Mass262.15
IUPAC Name1-(2,2-difluoroethyl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CC(C)N(CC(F)F)C1=O
InChIInChI=1S/C12H20F2N2O2/c1-7(2)4-9-12(18)16(6-10(13)14)8(3)5-11(17)15-9/h7-10H,4-6H2,1-3H3,(H,15,17)
InChIKeyPKDPDLAATQUEMV-UHFFFAOYSA-N
XLogP1.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-[(2,2,2-trifluoroethyl)amino]pentanamide
CID 23648297
Hexahydro-3-(2-methylpropyl)-2H-1,4-diazepin-2-one
CID 13520382
(2S)-2-[[(2S)-2-acetamido-3-aminopropanoyl]amino]-4-methylpentanamide
CID 138590999
(2S)-2-[[(2S)-3-amino-2-(butanoylamino)propanoyl]amino]-4-methylpentanamide
CID 138591159
Acetyl-N-dimethylleucinamide
CID 133179
(3S)-1-[2-(cyclopentylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 96086222
2-[2-Oxo-6-(3,3,3-trifluoropropyl)azepan-1-yl]butanamide
CID 9814634
2-[5-(2,2-Difluoropropyl)-2-oxoazepan-1-yl]butanamide
CID 9878692
2-[2-Oxo-5-(3,3,3-trifluoroprop-1-ynyl)azepan-1-yl]butanamide
CID 9900623
2-[2-Oxo-5-(3,3,3-trifluoropropyl)azepan-1-yl]butanamide
CID 9922154
2-[2-Oxo-5-(2,2,2-trifluoroethyl)azepan-1-yl]butanamide
CID 9965500
2-[2-Oxo-6-(3,3,3-trifluoroprop-1-ynyl)azepan-1-yl]butanamide
CID 21990271

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2,2-difluoroethyl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione (CID 64883942) is 1-(2,2-difluoroethyl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2,2-difluoroethyl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2,2-difluoroethyl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione is CC(C)CC1NC(=O)CC(C)N(CC(F)F)C1=O.
What is the InChIKey of 1-(2,2-difluoroethyl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The InChIKey is PKDPDLAATQUEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O2/c1-7(2)4-9-12(18)16(6-10(13)14)8(3)5-11(17)15-9/h7-10H,4-6H2,1-3H3,(H,15,17).
What are the key properties of 1-(2,2-difluoroethyl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
1-(2,2-difluoroethyl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione has a molecular weight of 262.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).