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

C18H21F2N3O3 — CID 134810629

IUPAC6-[(2,3-difluorophenyl)methyl]-N-(2-methoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCOCCNC(=O)c1nc2c(o1)CCN(Cc1cccc(F)c1F)CC2
InChIInChI=1S/C18H21F2N3O3/c1-25-10-7-21-17(24)18-22-14-5-8-23(9-6-15(14)26-18)11-12-3-2-4-13(19)16(12)20/h2-4H,5-11H2,1H3,(H,21,24)
InChIKeyOVQHAFXNKOFRIG-UHFFFAOYSA-N
MW365.38 g/mol
LogP1.93
Rot. Bonds6

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

6-[(2,3-difluorophenyl)methyl]-N-(2-methoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134810629) has the molecular formula C18H21F2N3O3 and a molecular weight of 365.38 g/mol. Its IUPAC name is 6-[(2,3-difluorophenyl)methyl]-N-(2-methoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[(2,3-difluorophenyl)methyl]-N-(2-methoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134810629
Molecular FormulaC18H21F2N3O3
Molecular Weight365.38 g/mol
Exact Mass365.16
IUPAC Name6-[(2,3-difluorophenyl)methyl]-N-(2-methoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCOCCNC(=O)c1nc2c(o1)CCN(Cc1cccc(F)c1F)CC2
InChIInChI=1S/C18H21F2N3O3/c1-25-10-7-21-17(24)18-22-14-5-8-23(9-6-15(14)26-18)11-12-3-2-4-13(19)16(12)20/h2-4H,5-11H2,1H3,(H,21,24)
InChIKeyOVQHAFXNKOFRIG-UHFFFAOYSA-N
XLogP1.93
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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 6-[(2,3-difluorophenyl)methyl]-N-(2-methoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[(2,3-difluorophenyl)methyl]-N-(2-methoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134810629) is 6-[(2,3-difluorophenyl)methyl]-N-(2-methoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-[(2,3-difluorophenyl)methyl]-N-(2-methoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[(2,3-difluorophenyl)methyl]-N-(2-methoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is COCCNC(=O)c1nc2c(o1)CCN(Cc1cccc(F)c1F)CC2.
What is the InChIKey of 6-[(2,3-difluorophenyl)methyl]-N-(2-methoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is OVQHAFXNKOFRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3/c1-25-10-7-21-17(24)18-22-14-5-8-23(9-6-15(14)26-18)11-12-3-2-4-13(19)16(12)20/h2-4H,5-11H2,1H3,(H,21,24).
What are the key properties of 6-[(2,3-difluorophenyl)methyl]-N-(2-methoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-[(2,3-difluorophenyl)methyl]-N-(2-methoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 365.38 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-difluorophenyl)methyl]-N-(2-methoxyethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134810629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).