[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C23H33N3O4 — CID 59550977

IUPAC[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(C2=NOC(C)(C(=O)N3CCCN(C)CC3)C2)cc1OC1CCCC1
InChIInChI=1S/C23H33N3O4/c1-23(22(27)26-12-6-11-25(2)13-14-26)16-19(24-30-23)17-9-10-20(28-3)21(15-17)29-18-7-4-5-8-18/h9-10,15,18H,4-8,11-14,16H2,1-3H3
InChIKeyLMALZWUMTCHLFB-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.06
Rot. Bonds5

About [3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 59550977) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is [3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID59550977
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Name[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(C2=NOC(C)(C(=O)N3CCCN(C)CC3)C2)cc1OC1CCCC1
InChIInChI=1S/C23H33N3O4/c1-23(22(27)26-12-6-11-25(2)13-14-26)16-19(24-30-23)17-9-10-20(28-3)21(15-17)29-18-7-4-5-8-18/h9-10,15,18H,4-8,11-14,16H2,1-3H3
InChIKeyLMALZWUMTCHLFB-UHFFFAOYSA-N
XLogP3.06
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 59550977) is [3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is COc1ccc(C2=NOC(C)(C(=O)N3CCCN(C)CC3)C2)cc1OC1CCCC1.
What is the InChIKey of [3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is LMALZWUMTCHLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-23(22(27)26-12-6-11-25(2)13-14-26)16-19(24-30-23)17-9-10-20(28-3)21(15-17)29-18-7-4-5-8-18/h9-10,15,18H,4-8,11-14,16H2,1-3H3.
What are the key properties of [3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 415.53 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 59550977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).