1-(2-bromo-6-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione

C15H16BrFN2O2 — CID 107604113

IUPAC1-(2-bromo-6-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(c2c(F)cccc2Br)C1=O
InChIInChI=1S/C15H16BrFN2O2/c1-15(9-5-6-9)14(21)19(8-7-12(20)18-15)13-10(16)3-2-4-11(13)17/h2-4,9H,5-8H2,1H3,(H,18,20)
InChIKeyCJRZLSRBHGJPIP-UHFFFAOYSA-N
MW355.21 g/mol
LogP2.61
Rot. Bonds2

About 1-(2-bromo-6-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione

1-(2-bromo-6-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 107604113) has the molecular formula C15H16BrFN2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is 1-(2-bromo-6-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-bromo-6-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione
PubChem CID107604113
Molecular FormulaC15H16BrFN2O2
Molecular Weight355.21 g/mol
Exact Mass354.04
IUPAC Name1-(2-bromo-6-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1(C2CC2)NC(=O)CCN(c2c(F)cccc2Br)C1=O
InChIInChI=1S/C15H16BrFN2O2/c1-15(9-5-6-9)14(21)19(8-7-12(20)18-15)13-10(16)3-2-4-11(13)17/h2-4,9H,5-8H2,1H3,(H,18,20)
InChIKeyCJRZLSRBHGJPIP-UHFFFAOYSA-N
XLogP2.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-bromo-6-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione (CID 107604113) is 1-(2-bromo-6-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-bromo-6-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-bromo-6-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione is CC1(C2CC2)NC(=O)CCN(c2c(F)cccc2Br)C1=O.
What is the InChIKey of 1-(2-bromo-6-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is CJRZLSRBHGJPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O2/c1-15(9-5-6-9)14(21)19(8-7-12(20)18-15)13-10(16)3-2-4-11(13)17/h2-4,9H,5-8H2,1H3,(H,18,20).
What are the key properties of 1-(2-bromo-6-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione?
1-(2-bromo-6-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 355.21 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-fluorophenyl)-3-cyclopropyl-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 107604113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).