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

C21H18ClF2N3O2 — CID 134807684

IUPACN-(4-chlorophenyl)-6-[(2,3-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1nc2c(o1)CCN(Cc1cccc(F)c1F)CC2
InChIInChI=1S/C21H18ClF2N3O2/c22-14-4-6-15(7-5-14)25-20(28)21-26-17-8-10-27(11-9-18(17)29-21)12-13-2-1-3-16(23)19(13)24/h1-7H,8-12H2,(H,25,28)
InChIKeySCEZGCVEKDEJDN-UHFFFAOYSA-N
MW417.84 g/mol
LogP4.46
Rot. Bonds4

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

N-(4-chlorophenyl)-6-[(2,3-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134807684) has the molecular formula C21H18ClF2N3O2 and a molecular weight of 417.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-[(2,3-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-[(2,3-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134807684
Molecular FormulaC21H18ClF2N3O2
Molecular Weight417.84 g/mol
Exact Mass417.11
IUPAC NameN-(4-chlorophenyl)-6-[(2,3-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1nc2c(o1)CCN(Cc1cccc(F)c1F)CC2
InChIInChI=1S/C21H18ClF2N3O2/c22-14-4-6-15(7-5-14)25-20(28)21-26-17-8-10-27(11-9-18(17)29-21)12-13-2-1-3-16(23)19(13)24/h1-7H,8-12H2,(H,25,28)
InChIKeySCEZGCVEKDEJDN-UHFFFAOYSA-N
XLogP4.46
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-chlorophenyl)-6-[(2,3-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-(4-chlorophenyl)-6-[(2,3-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-6-[(2,3-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134807684) is N-(4-chlorophenyl)-6-[(2,3-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-6-[(2,3-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-6-[(2,3-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1nc2c(o1)CCN(Cc1cccc(F)c1F)CC2.
What is the InChIKey of N-(4-chlorophenyl)-6-[(2,3-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is SCEZGCVEKDEJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O2/c22-14-4-6-15(7-5-14)25-20(28)21-26-17-8-10-27(11-9-18(17)29-21)12-13-2-1-3-16(23)19(13)24/h1-7H,8-12H2,(H,25,28).
What are the key properties of N-(4-chlorophenyl)-6-[(2,3-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
N-(4-chlorophenyl)-6-[(2,3-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 417.84 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-6-[(2,3-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134807684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).