[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone

C28H29N3O4 — CID 132767876

IUPAC[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1noc(C)c1COc1cccc(C(=O)N2CCOCC(Cc3cccc4cccnc34)C2)c1
InChIInChI=1S/C28H29N3O4/c1-19-26(20(2)35-30-19)18-34-25-10-4-8-24(15-25)28(32)31-12-13-33-17-21(16-31)14-23-7-3-6-22-9-5-11-29-27(22)23/h3-11,15,21H,12-14,16-18H2,1-2H3
InChIKeyCSAVDIZNBPFRNM-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.75
Rot. Bonds6

About [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone

[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 132767876) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID132767876
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1noc(C)c1COc1cccc(C(=O)N2CCOCC(Cc3cccc4cccnc34)C2)c1
InChIInChI=1S/C28H29N3O4/c1-19-26(20(2)35-30-19)18-34-25-10-4-8-24(15-25)28(32)31-12-13-33-17-21(16-31)14-23-7-3-6-22-9-5-11-29-27(22)23/h3-11,15,21H,12-14,16-18H2,1-2H3
InChIKeyCSAVDIZNBPFRNM-UHFFFAOYSA-N
XLogP4.75
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 132767555
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175659310
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[3-(quinolin-6-ylmethyl)piperidin-1-yl]methanone
CID 132767463
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 29097025
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 7964223
[3-[(3-fluorophenyl)methoxy]phenyl]-[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132773372
[2-(3-methoxyanilino)-3-pyridinyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110150337
[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 110149400
(4-cyclopentylpiperazin-1-yl)-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 134020443
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]methanone
CID 125007704
(2-methoxy-5-piperidin-1-ylphenyl)-[(6R)-6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124968486
[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(6R)-6-(quinolin-5-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124964632

Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 132767876) is [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1noc(C)c1COc1cccc(C(=O)N2CCOCC(Cc3cccc4cccnc34)C2)c1.
What is the InChIKey of [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is CSAVDIZNBPFRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-19-26(20(2)35-30-19)18-34-25-10-4-8-24(15-25)28(32)31-12-13-33-17-21(16-31)14-23-7-3-6-22-9-5-11-29-27(22)23/h3-11,15,21H,12-14,16-18H2,1-2H3.
What are the key properties of [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 471.56 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[6-(quinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 132767876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).