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

C13H21F3N2O2 — CID 64882778

IUPAC7-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CC(C)N(CCC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O2/c1-8(2)6-10-12(20)18(5-4-13(14,15)16)9(3)7-11(19)17-10/h8-10H,4-7H2,1-3H3,(H,17,19)
InChIKeyDJQQYADJWOLEEJ-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.09
Rot. Bonds4

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

7-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione (PubChem CID 64882778) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 7-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name7-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
PubChem CID64882778
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Name7-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CC(C)N(CCC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O2/c1-8(2)6-10-12(20)18(5-4-13(14,15)16)9(3)7-11(19)17-10/h8-10H,4-7H2,1-3H3,(H,17,19)
InChIKeyDJQQYADJWOLEEJ-UHFFFAOYSA-N
XLogP2.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 7-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione (CID 64882778) is 7-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 7-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 7-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione is CC(C)CC1NC(=O)CC(C)N(CCC(F)(F)F)C1=O.
What is the InChIKey of 7-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
The InChIKey is DJQQYADJWOLEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c1-8(2)6-10-12(20)18(5-4-13(14,15)16)9(3)7-11(19)17-10/h8-10H,4-7H2,1-3H3,(H,17,19).
What are the key properties of 7-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione?
7-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione has a molecular weight of 294.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).