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

C22H23N3O3 — CID 134805535

IUPAC6-[(4-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCOc1ccc(CN2CCc3nc(C(=O)Nc4ccccc4)oc3CC2)cc1
InChIInChI=1S/C22H23N3O3/c1-27-18-9-7-16(8-10-18)15-25-13-11-19-20(12-14-25)28-22(24-19)21(26)23-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,23,26)
InChIKeyFPAQHANSDFWHIP-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.54
Rot. Bonds5

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

6-[(4-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134805535) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134805535
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name6-[(4-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESCOc1ccc(CN2CCc3nc(C(=O)Nc4ccccc4)oc3CC2)cc1
InChIInChI=1S/C22H23N3O3/c1-27-18-9-7-16(8-10-18)15-25-13-11-19-20(12-14-25)28-22(24-19)21(26)23-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,23,26)
InChIKeyFPAQHANSDFWHIP-UHFFFAOYSA-N
XLogP3.54
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134805535) is 6-[(4-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is COc1ccc(CN2CCc3nc(C(=O)Nc4ccccc4)oc3CC2)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is FPAQHANSDFWHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-27-18-9-7-16(8-10-18)15-25-13-11-19-20(12-14-25)28-22(24-19)21(26)23-17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,23,26).
What are the key properties of 6-[(4-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
6-[(4-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134805535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).