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

C22H22FN3O2 — CID 134807991

IUPACN-benzyl-6-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nc2c(o1)CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C22H22FN3O2/c23-18-8-6-17(7-9-18)15-26-12-10-19-20(11-13-26)28-22(25-19)21(27)24-14-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,24,27)
InChIKeyDTGOABLOKXOYJE-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.34
Rot. Bonds5

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

N-benzyl-6-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134807991) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is N-benzyl-6-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134807991
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC NameN-benzyl-6-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nc2c(o1)CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C22H22FN3O2/c23-18-8-6-17(7-9-18)15-26-12-10-19-20(11-13-26)28-22(25-19)21(27)24-14-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,24,27)
InChIKeyDTGOABLOKXOYJE-UHFFFAOYSA-N
XLogP3.34
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-benzyl-6-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134807991) is N-benzyl-6-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for N-benzyl-6-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-benzyl-6-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(NCc1ccccc1)c1nc2c(o1)CCN(Cc1ccc(F)cc1)CC2.
What is the InChIKey of N-benzyl-6-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is DTGOABLOKXOYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c23-18-8-6-17(7-9-18)15-26-12-10-19-20(11-13-26)28-22(25-19)21(27)24-14-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,24,27).
What are the key properties of N-benzyl-6-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
N-benzyl-6-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134807991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).