(7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide

C19H18F3N3O3 — CID 95140593

IUPAC(7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C1C[C@H](c2ccccc2)N(C(=O)Nc2ccc(OC(F)(F)F)cc2)CCN1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)28-15-8-6-14(7-9-15)24-18(27)25-11-10-23-17(26)12-16(25)13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,23,26)(H,24,27)/t16-/m1/s1
InChIKeyXLCIYAADSIYHIA-MRXNPFEDSA-N
MW393.37 g/mol
LogP3.68
Rot. Bonds3

About (7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide

(7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 95140593) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is (7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID95140593
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name(7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide
SMILESO=C1C[C@H](c2ccccc2)N(C(=O)Nc2ccc(OC(F)(F)F)cc2)CCN1
InChIInChI=1S/C19H18F3N3O3/c20-19(21,22)28-15-8-6-14(7-9-15)24-18(27)25-11-10-23-17(26)12-16(25)13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,23,26)(H,24,27)/t16-/m1/s1
InChIKeyXLCIYAADSIYHIA-MRXNPFEDSA-N
XLogP3.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of (7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide (CID 95140593) is (7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for (7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide is O=C1C[C@H](c2ccccc2)N(C(=O)Nc2ccc(OC(F)(F)F)cc2)CCN1.
What is the InChIKey of (7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is XLCIYAADSIYHIA-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c20-19(21,22)28-15-8-6-14(7-9-15)24-18(27)25-11-10-23-17(26)12-16(25)13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,23,26)(H,24,27)/t16-/m1/s1.
What are the key properties of (7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide?
(7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 393.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 95140593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).