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

C22H21F2N3O2 — CID 134809285

IUPACN-benzyl-6-[(2,4-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nc2c(o1)CCN(Cc1ccc(F)cc1F)CC2
InChIInChI=1S/C22H21F2N3O2/c23-17-7-6-16(18(24)12-17)14-27-10-8-19-20(9-11-27)29-22(26-19)21(28)25-13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,25,28)
InChIKeyIUTWXHYSFOACTN-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.48
Rot. Bonds5

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

N-benzyl-6-[(2,4-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134809285) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-benzyl-6-[(2,4-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-[(2,4-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134809285
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-benzyl-6-[(2,4-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1nc2c(o1)CCN(Cc1ccc(F)cc1F)CC2
InChIInChI=1S/C22H21F2N3O2/c23-17-7-6-16(18(24)12-17)14-27-10-8-19-20(9-11-27)29-22(26-19)21(28)25-13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,25,28)
InChIKeyIUTWXHYSFOACTN-UHFFFAOYSA-N
XLogP3.48
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[(2,4-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-benzyl-6-[(2,4-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134809285) is N-benzyl-6-[(2,4-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for N-benzyl-6-[(2,4-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-benzyl-6-[(2,4-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(NCc1ccccc1)c1nc2c(o1)CCN(Cc1ccc(F)cc1F)CC2.
What is the InChIKey of N-benzyl-6-[(2,4-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is IUTWXHYSFOACTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c23-17-7-6-16(18(24)12-17)14-27-10-8-19-20(9-11-27)29-22(26-19)21(28)25-13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,25,28).
What are the key properties of N-benzyl-6-[(2,4-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
N-benzyl-6-[(2,4-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[(2,4-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134809285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).