3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone

C21H30N2O4 — CID 52511950

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C[C@@H]2CCCN2C(=O)c2ccc3c(c2)OCCCO3)C[C@H](C)O1
InChIInChI=1S/C21H30N2O4/c1-15-12-22(13-16(2)27-15)14-18-5-3-8-23(18)21(24)17-6-7-19-20(11-17)26-10-4-9-25-19/h6-7,11,15-16,18H,3-5,8-10,12-14H2,1-2H3/t15-,16+,18-/m0/s1
InChIKeyKSABAPWXPQTVHF-JZXOWHBKSA-N
MW374.48 g/mol
LogP2.56
Rot. Bonds3

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 52511950) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID52511950
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESC[C@@H]1CN(C[C@@H]2CCCN2C(=O)c2ccc3c(c2)OCCCO3)C[C@H](C)O1
InChIInChI=1S/C21H30N2O4/c1-15-12-22(13-16(2)27-15)14-18-5-3-8-23(18)21(24)17-6-7-19-20(11-17)26-10-4-9-25-19/h6-7,11,15-16,18H,3-5,8-10,12-14H2,1-2H3/t15-,16+,18-/m0/s1
InChIKeyKSABAPWXPQTVHF-JZXOWHBKSA-N
XLogP2.56
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100849937
2,3-dihydro-1H-inden-5-yl-[(2R)-2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100855651
(3,4-difluorophenyl)-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 51094368
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 94814878
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 95157617
[3-(dimethylamino)phenyl]-[(2R)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 100836672
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651081
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028312
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410964
[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 94800092
[(2R)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(4-ethoxy-3-methoxyphenyl)methanone
CID 52509372
[2-(aminomethyl)piperidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone;hydrochloride
CID 119468657

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone (CID 52511950) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone is C[C@@H]1CN(C[C@@H]2CCCN2C(=O)c2ccc3c(c2)OCCCO3)C[C@H](C)O1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is KSABAPWXPQTVHF-JZXOWHBKSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15-12-22(13-16(2)27-15)14-18-5-3-8-23(18)21(24)17-6-7-19-20(11-17)26-10-4-9-25-19/h6-7,11,15-16,18H,3-5,8-10,12-14H2,1-2H3/t15-,16+,18-/m0/s1.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 374.48 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 52511950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).