1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione

C14H17FN2O2 — CID 114349688

IUPAC1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
SMILESCc1cc(F)ccc1CN1CCC(=O)NC(C)C1=O
InChIInChI=1S/C14H17FN2O2/c1-9-7-12(15)4-3-11(9)8-17-6-5-13(18)16-10(2)14(17)19/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyMBXWVBCXECIWMB-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.37
Rot. Bonds2

About 1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione

1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 114349688) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
PubChem CID114349688
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
SMILESCc1cc(F)ccc1CN1CCC(=O)NC(C)C1=O
InChIInChI=1S/C14H17FN2O2/c1-9-7-12(15)4-3-11(9)8-17-6-5-13(18)16-10(2)14(17)19/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,18)
InChIKeyMBXWVBCXECIWMB-UHFFFAOYSA-N
XLogP1.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione (CID 114349688) is 1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione is Cc1cc(F)ccc1CN1CCC(=O)NC(C)C1=O.
What is the InChIKey of 1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is MBXWVBCXECIWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-9-7-12(15)4-3-11(9)8-17-6-5-13(18)16-10(2)14(17)19/h3-4,7,10H,5-6,8H2,1-2H3,(H,16,18).
What are the key properties of 1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione?
1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 264.30 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 114349688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).