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

C21H18ClF2N3O2 — CID 134806897

IUPACN-(4-chlorophenyl)-6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1nc2c(o1)CCN(Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C21H18ClF2N3O2/c22-14-1-4-16(5-2-14)25-20(28)21-26-18-7-9-27(10-8-19(18)29-21)12-13-11-15(23)3-6-17(13)24/h1-6,11H,7-10,12H2,(H,25,28)
InChIKeyMXPULGWHLWYKSA-UHFFFAOYSA-N
MW417.84 g/mol
LogP4.46
Rot. Bonds4

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

N-(4-chlorophenyl)-6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134806897) has the molecular formula C21H18ClF2N3O2 and a molecular weight of 417.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134806897
Molecular FormulaC21H18ClF2N3O2
Molecular Weight417.84 g/mol
Exact Mass417.11
IUPAC NameN-(4-chlorophenyl)-6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1nc2c(o1)CCN(Cc1cc(F)ccc1F)CC2
InChIInChI=1S/C21H18ClF2N3O2/c22-14-1-4-16(5-2-14)25-20(28)21-26-18-7-9-27(10-8-19(18)29-21)12-13-11-15(23)3-6-17(13)24/h1-6,11H,7-10,12H2,(H,25,28)
InChIKeyMXPULGWHLWYKSA-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

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Related Compounds

6-[(4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134805179
6-[(3-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134808620
6-[(3-fluoro-5-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134809299
N-(cyclopropylmethyl)-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134809295
6-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134805198
6-[(3-chloro-4-fluorophenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134805539
N-(4-chlorophenyl)-6-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134805542
N-(cyclopropylmethyl)-6-[(2,4-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134805917
6-[(3,4-difluorophenyl)methyl]-N-pyridin-3-yl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806205
6-benzyl-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806525
6-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806555
6-[(2,3-difluorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806557

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134806897) is N-(4-chlorophenyl)-6-[(2,5-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-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-6-[(2,5-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(Cc1cc(F)ccc1F)CC2.
What is the InChIKey of N-(4-chlorophenyl)-6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is MXPULGWHLWYKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O2/c22-14-1-4-16(5-2-14)25-20(28)21-26-18-7-9-27(10-8-19(18)29-21)12-13-11-15(23)3-6-17(13)24/h1-6,11H,7-10,12H2,(H,25,28).
What are the key properties of N-(4-chlorophenyl)-6-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
N-(4-chlorophenyl)-6-[(2,5-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-[(2,5-difluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134806897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).