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

C19H21N3O3 — CID 30545726

IUPAC[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C19H21N3O3/c1-13-11-21-15(12-20-13)19(23)22-7-2-4-16(22)14-5-6-17-18(10-14)25-9-3-8-24-17/h5-6,10-12,16H,2-4,7-9H2,1H3/t16-/m0/s1
InChIKeyIFMHAHDWXXPKIU-INIZCTEOSA-N
MW339.40 g/mol
LogP2.92
Rot. Bonds2

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

[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 30545726) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID30545726
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C19H21N3O3/c1-13-11-21-15(12-20-13)19(23)22-7-2-4-16(22)14-5-6-17-18(10-14)25-9-3-8-24-17/h5-6,10-12,16H,2-4,7-9H2,1H3/t16-/m0/s1
InChIKeyIFMHAHDWXXPKIU-INIZCTEOSA-N
XLogP2.92
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 51253826
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 154750172
[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 29357961
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95142953
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 30035788
(5-methylpyrazin-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42942674
[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(8-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 92628267
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149796
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
CID 95286366
(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 25472534
1-[5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 41102801

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone (CID 30545726) is [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone is Cc1cnc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cn1.
What is the InChIKey of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is IFMHAHDWXXPKIU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-13-11-21-15(12-20-13)19(23)22-7-2-4-16(22)14-5-6-17-18(10-14)25-9-3-8-24-17/h5-6,10-12,16H,2-4,7-9H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone?
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 339.40 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 30545726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).