[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C21H26N2O3 — CID 99876836

IUPAC[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCOc1ccc([C@H]2CCCCN(C(=O)c3noc4c3CCCC4)C2)cc1
InChIInChI=1S/C21H26N2O3/c1-25-17-11-9-15(10-12-17)16-6-4-5-13-23(14-16)21(24)20-18-7-2-3-8-19(18)26-22-20/h9-12,16H,2-8,13-14H2,1H3/t16-/m0/s1
InChIKeyCNYCGNIOSFZYLB-INIZCTEOSA-N
MW354.45 g/mol
LogP3.97
Rot. Bonds3

About [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 99876836) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID99876836
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCOc1ccc([C@H]2CCCCN(C(=O)c3noc4c3CCCC4)C2)cc1
InChIInChI=1S/C21H26N2O3/c1-25-17-11-9-15(10-12-17)16-6-4-5-13-23(14-16)21(24)20-18-7-2-3-8-19(18)26-22-20/h9-12,16H,2-8,13-14H2,1H3/t16-/m0/s1
InChIKeyCNYCGNIOSFZYLB-INIZCTEOSA-N
XLogP3.97
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone with MolForge

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Related Compounds

[3-(4-chlorophenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 121146664
[3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone
CID 121146944
[(3S)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 125025117
(4-bromophenyl)-[(3R)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883377
[3-(4-methoxyphenyl)azepan-1-yl]-naphthalen-2-ylmethanone
CID 121146989
[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146942
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589
[3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110106873
[5-(furan-2-yl)-1,2-oxazol-3-yl]-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146878
cyclohexyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146925
[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110104071

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 99876836) is [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is COc1ccc([C@H]2CCCCN(C(=O)c3noc4c3CCCC4)C2)cc1.
What is the InChIKey of [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is CNYCGNIOSFZYLB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-25-17-11-9-15(10-12-17)16-6-4-5-13-23(14-16)21(24)20-18-7-2-3-8-19(18)26-22-20/h9-12,16H,2-8,13-14H2,1H3/t16-/m0/s1.
What are the key properties of [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 354.45 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-methoxyphenyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 99876836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).