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

C22H20F3N3O2 — CID 134808604

IUPAC6-[(2,5-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1nc2c(o1)CCN(Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C22H20F3N3O2/c23-16-3-1-2-14(10-16)12-26-21(29)22-27-19-6-8-28(9-7-20(19)30-22)13-15-11-17(24)4-5-18(15)25/h1-5,10-11H,6-9,12-13H2,(H,26,29)
InChIKeyREEPFWNVBSXQCH-UHFFFAOYSA-N
MW415.42 g/mol
LogP3.62
Rot. Bonds5

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

6-[(2,5-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134808604) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 6-[(2,5-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[(2,5-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134808604
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name6-[(2,5-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(NCc1cccc(F)c1)c1nc2c(o1)CCN(Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C22H20F3N3O2/c23-16-3-1-2-14(10-16)12-26-21(29)22-27-19-6-8-28(9-7-20(19)30-22)13-15-11-17(24)4-5-18(15)25/h1-5,10-11H,6-9,12-13H2,(H,26,29)
InChIKeyREEPFWNVBSXQCH-UHFFFAOYSA-N
XLogP3.62
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[(2,5-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134808604) is 6-[(2,5-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-[(2,5-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[(2,5-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(NCc1cccc(F)c1)c1nc2c(o1)CCN(Cc1cc(F)ccc1F)CC2.
What is the InChIKey of 6-[(2,5-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is REEPFWNVBSXQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c23-16-3-1-2-14(10-16)12-26-21(29)22-27-19-6-8-28(9-7-20(19)30-22)13-15-11-17(24)4-5-18(15)25/h1-5,10-11H,6-9,12-13H2,(H,26,29).
What are the key properties of 6-[(2,5-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-[(2,5-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134808604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).