[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

C23H26N4O4 — CID 46975560

IUPAC[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
SMILESCCn1ncc(-c2cc(C(=O)N3CCCC3c3ccc4c(c3)OCCCO4)on2)c1C
InChIInChI=1S/C23H26N4O4/c1-3-27-15(2)17(14-24-27)18-13-22(31-25-18)23(28)26-9-4-6-19(26)16-7-8-20-21(12-16)30-11-5-10-29-20/h7-8,12-14,19H,3-6,9-11H2,1-2H3
InChIKeyDDEVMQVWIAIHDQ-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.01
Rot. Bonds4

About [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

[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 (PubChem CID 46975560) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID46975560
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name[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
SMILESCCn1ncc(-c2cc(C(=O)N3CCCC3c3ccc4c(c3)OCCCO4)on2)c1C
InChIInChI=1S/C23H26N4O4/c1-3-27-15(2)17(14-24-27)18-13-22(31-25-18)23(28)26-9-4-6-19(26)16-7-8-20-21(12-16)30-11-5-10-29-20/h7-8,12-14,19H,3-6,9-11H2,1-2H3
InChIKeyDDEVMQVWIAIHDQ-UHFFFAOYSA-N
XLogP4.01
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

[(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
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 30545726
[3-(1-ethyl-5-methylpyrazol-4-yl)-1,2-oxazol-5-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 46975563
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 30035788
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 51253826
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589847
N-[[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 39964759
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
CID 25388666
(3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 47040047
1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9455946
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
CID 46976170

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCn1ncc(-c2cc(C(=O)N3CCCC3c3ccc4c(c3)OCCCO4)on2)c1C.
What is the InChIKey of [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?
The InChIKey is DDEVMQVWIAIHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-3-27-15(2)17(14-24-27)18-13-22(31-25-18)23(28)26-9-4-6-19(26)16-7-8-20-21(12-16)30-11-5-10-29-20/h7-8,12-14,19H,3-6,9-11H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 422.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 46975560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).