[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone

C24H24N2O5 — CID 92628171

IUPAC[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)on2)c1
InChIInChI=1S/C24H24N2O5/c1-28-18-6-2-5-16(13-18)19-15-23(31-25-19)24(27)26-10-3-7-20(26)17-8-9-21-22(14-17)30-12-4-11-29-21/h2,5-6,8-9,13-15,20H,3-4,7,10-12H2,1H3/t20-/m0/s1
InChIKeyDIVQERMNGYUURG-FQEVSTJZSA-N
MW420.47 g/mol
LogP4.49
Rot. Bonds4

About [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone

[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone (PubChem CID 92628171) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone
PubChem CID92628171
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)on2)c1
InChIInChI=1S/C24H24N2O5/c1-28-18-6-2-5-16(13-18)19-15-23(31-25-19)24(27)26-10-3-7-20(26)17-8-9-21-22(14-17)30-12-4-11-29-21/h2,5-6,8-9,13-15,20H,3-4,7,10-12H2,1H3/t20-/m0/s1
InChIKeyDIVQERMNGYUURG-FQEVSTJZSA-N
XLogP4.49
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 92736273
[3-(3-fluorophenyl)-1,2-oxazol-5-yl]-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 46472002
[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 92731587
[2-(2-fluorophenyl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone
CID 46266458
[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]-[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 50809265
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(1-ethyl-5-methylpyrazol-4-yl)-1,2-oxazol-5-yl]methanone
CID 46975560
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(3-methoxyphenyl)tetrazol-2-yl]ethanone
CID 41176677
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 9320558
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 39910749
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 146230052
[3-(2-fluorophenyl)-1,2-oxazol-5-yl]-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 46266441
[2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone
CID 132780071

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone?
The IUPAC name of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone (CID 92628171) is [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone?
The canonical SMILES for [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)on2)c1.
What is the InChIKey of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone?
The InChIKey is DIVQERMNGYUURG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-28-18-6-2-5-16(13-18)19-15-23(31-25-19)24(27)26-10-3-7-20(26)17-8-9-21-22(14-17)30-12-4-11-29-21/h2,5-6,8-9,13-15,20H,3-4,7,10-12H2,1H3/t20-/m0/s1.
What are the key properties of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone?
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone has a molecular weight of 420.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 92628171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).