1-[(2,3-difluorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione

C15H18F2N2O2 — CID 64882419

IUPAC1-[(2,3-difluorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(C)C(=O)N1Cc1cccc(F)c1F
InChIInChI=1S/C15H18F2N2O2/c1-9-7-12(20)18-15(2,3)14(21)19(9)8-10-5-4-6-11(16)13(10)17/h4-6,9H,7-8H2,1-3H3,(H,18,20)
InChIKeyQSCYXIBJZSWHHE-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.98
Rot. Bonds2

About 1-[(2,3-difluorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione

1-[(2,3-difluorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione (PubChem CID 64882419) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione
PubChem CID64882419
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name1-[(2,3-difluorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NC(C)(C)C(=O)N1Cc1cccc(F)c1F
InChIInChI=1S/C15H18F2N2O2/c1-9-7-12(20)18-15(2,3)14(21)19(9)8-10-5-4-6-11(16)13(10)17/h4-6,9H,7-8H2,1-3H3,(H,18,20)
InChIKeyQSCYXIBJZSWHHE-UHFFFAOYSA-N
XLogP1.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione (CID 64882419) is 1-[(2,3-difluorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione is CC1CC(=O)NC(C)(C)C(=O)N1Cc1cccc(F)c1F.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione?
The InChIKey is QSCYXIBJZSWHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c1-9-7-12(20)18-15(2,3)14(21)19(9)8-10-5-4-6-11(16)13(10)17/h4-6,9H,7-8H2,1-3H3,(H,18,20).
What are the key properties of 1-[(2,3-difluorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione?
1-[(2,3-difluorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione has a molecular weight of 296.32 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]-3,3,7-trimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).