1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone

C26H31N3O4 — CID 42954877

IUPAC1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone
SMILESO=C(c1cccc(NCC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)c1)N1CCCC1
InChIInChI=1S/C26H31N3O4/c30-25(18-27-21-7-3-6-20(16-21)26(31)28-11-1-2-12-28)29-13-4-8-22(29)19-9-10-23-24(17-19)33-15-5-14-32-23/h3,6-7,9-10,16-17,22,27H,1-2,4-5,8,11-15,18H2
InChIKeyWVWUCYYIIUNSER-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.86
Rot. Bonds5

About 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone

1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone (PubChem CID 42954877) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone
PubChem CID42954877
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone
SMILESO=C(c1cccc(NCC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)c1)N1CCCC1
InChIInChI=1S/C26H31N3O4/c30-25(18-27-21-7-3-6-20(16-21)26(31)28-11-1-2-12-28)29-13-4-8-22(29)19-9-10-23-24(17-19)33-15-5-14-32-23/h3,6-7,9-10,16-17,22,27H,1-2,4-5,8,11-15,18H2
InChIKeyWVWUCYYIIUNSER-UHFFFAOYSA-N
XLogP3.86
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 41102806
4-[[2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-dimethylbenzamide
CID 42917997
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 39984030
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-piperidin-1-ylanilino)ethanone
CID 42897766
4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile
CID 95156531
2-[[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]-N-methylacetamide
CID 8772574
(2R)-N-[3-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 33080992
2-(4-bromo-2-methylanilino)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 55365250
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 25436863
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 55315724
(3-chlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491161
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 37042092

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone?
The IUPAC name of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone (CID 42954877) is 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone is O=C(c1cccc(NCC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)c1)N1CCCC1.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone?
The InChIKey is WVWUCYYIIUNSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c30-25(18-27-21-7-3-6-20(16-21)26(31)28-11-1-2-12-28)29-13-4-8-22(29)19-9-10-23-24(17-19)33-15-5-14-32-23/h3,6-7,9-10,16-17,22,27H,1-2,4-5,8,11-15,18H2.
What are the key properties of 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone?
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone has a molecular weight of 449.55 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone is sourced from PubChem (CID 42954877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).