phenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate

C19H18F2N2O3 — CID 110809187

IUPACphenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H18F2N2O3/c20-14-7-8-16(17(21)13-14)18(24)22-9-4-10-23(12-11-22)19(25)26-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12H2
InChIKeyXDOXPXZRNJGDMC-UHFFFAOYSA-N
MW360.36 g/mol
LogP3.31
Rot. Bonds2

About phenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate

phenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate (PubChem CID 110809187) has the molecular formula C19H18F2N2O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is phenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate
PubChem CID110809187
Molecular FormulaC19H18F2N2O3
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC Namephenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H18F2N2O3/c20-14-7-8-16(17(21)13-14)18(24)22-9-4-10-23(12-11-22)19(25)26-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12H2
InChIKeyXDOXPXZRNJGDMC-UHFFFAOYSA-N
XLogP3.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of phenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate (CID 110809187) is phenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for phenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for phenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate is O=C(Oc1ccccc1)N1CCCN(C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of phenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is XDOXPXZRNJGDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3/c20-14-7-8-16(17(21)13-14)18(24)22-9-4-10-23(12-11-22)19(25)26-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12H2.
What are the key properties of phenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate?
phenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 360.36 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(2,4-difluorobenzoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110809187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).