6-[(3-chloro-4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C21H19ClFN3O2 — CID 134805539

IUPAC6-[(3-chloro-4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nc2c(o1)CCN(Cc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C21H19ClFN3O2/c22-16-12-14(6-7-17(16)23)13-26-10-8-18-19(9-11-26)28-21(25-18)20(27)24-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,24,27)
InChIKeyHFPPNBOKTURSTR-UHFFFAOYSA-N
MW399.85 g/mol
LogP4.32
Rot. Bonds4

About 6-[(3-chloro-4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

6-[(3-chloro-4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134805539) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is 6-[(3-chloro-4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[(3-chloro-4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134805539
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name6-[(3-chloro-4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nc2c(o1)CCN(Cc1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C21H19ClFN3O2/c22-16-12-14(6-7-17(16)23)13-26-10-8-18-19(9-11-26)28-21(25-18)20(27)24-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,24,27)
InChIKeyHFPPNBOKTURSTR-UHFFFAOYSA-N
XLogP4.32
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[(3-chloro-4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134805539) is 6-[(3-chloro-4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-[(3-chloro-4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[(3-chloro-4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(Nc1ccccc1)c1nc2c(o1)CCN(Cc1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of 6-[(3-chloro-4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is HFPPNBOKTURSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c22-16-12-14(6-7-17(16)23)13-26-10-8-18-19(9-11-26)28-21(25-18)20(27)24-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,24,27).
What are the key properties of 6-[(3-chloro-4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-[(3-chloro-4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 399.85 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134805539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).