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

C23H25N3O2 — CID 134806561

IUPACN-benzyl-6-[(3-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCc1cccc(CN2CCc3nc(C(=O)NCc4ccccc4)oc3CC2)c1
InChIInChI=1S/C23H25N3O2/c1-17-6-5-9-19(14-17)16-26-12-10-20-21(11-13-26)28-23(25-20)22(27)24-15-18-7-3-2-4-8-18/h2-9,14H,10-13,15-16H2,1H3,(H,24,27)
InChIKeyZNZFZJOUSNQHOD-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.51
Rot. Bonds5

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

N-benzyl-6-[(3-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134806561) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-benzyl-6-[(3-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-[(3-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134806561
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC NameN-benzyl-6-[(3-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCc1cccc(CN2CCc3nc(C(=O)NCc4ccccc4)oc3CC2)c1
InChIInChI=1S/C23H25N3O2/c1-17-6-5-9-19(14-17)16-26-12-10-20-21(11-13-26)28-23(25-20)22(27)24-15-18-7-3-2-4-8-18/h2-9,14H,10-13,15-16H2,1H3,(H,24,27)
InChIKeyZNZFZJOUSNQHOD-UHFFFAOYSA-N
XLogP3.51
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[(3-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-benzyl-6-[(3-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134806561) is N-benzyl-6-[(3-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for N-benzyl-6-[(3-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-benzyl-6-[(3-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is Cc1cccc(CN2CCc3nc(C(=O)NCc4ccccc4)oc3CC2)c1.
What is the InChIKey of N-benzyl-6-[(3-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is ZNZFZJOUSNQHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-17-6-5-9-19(14-17)16-26-12-10-20-21(11-13-26)28-23(25-20)22(27)24-15-18-7-3-2-4-8-18/h2-9,14H,10-13,15-16H2,1H3,(H,24,27).
What are the key properties of N-benzyl-6-[(3-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
N-benzyl-6-[(3-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 375.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[(3-methylphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134806561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).