[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone

C24H29NO5 — CID 25478685

IUPAC[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)ccc1OC(C)C
InChIInChI=1S/C24H29NO5/c1-16(2)30-21-10-8-18(15-22(21)27-3)24(26)25-11-4-6-19(25)17-7-9-20-23(14-17)29-13-5-12-28-20/h7-10,14-16,19H,4-6,11-13H2,1-3H3/t19-/m1/s1
InChIKeyOSENPJLHUVYYDX-LJQANCHMSA-N
MW411.50 g/mol
LogP4.62
Rot. Bonds5

About [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone

[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone (PubChem CID 25478685) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
PubChem CID25478685
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)ccc1OC(C)C
InChIInChI=1S/C24H29NO5/c1-16(2)30-21-10-8-18(15-22(21)27-3)24(26)25-11-4-6-19(25)17-7-9-20-23(14-17)29-13-5-12-28-20/h7-10,14-16,19H,4-6,11-13H2,1-3H3/t19-/m1/s1
InChIKeyOSENPJLHUVYYDX-LJQANCHMSA-N
XLogP4.62
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 9320558
(3,5-dichloro-4-methoxyphenyl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 24513446
(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 25472534
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 39910749
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(4-ethoxyphenyl)methanone
CID 25491169
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone
CID 52504913
N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 41102806
N-[[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 39964759
1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51725440
(3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 51925753
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 30545726

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone (CID 25478685) is [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone is COc1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)ccc1OC(C)C.
What is the InChIKey of [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?
The InChIKey is OSENPJLHUVYYDX-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29NO5/c1-16(2)30-21-10-8-18(15-22(21)27-3)24(26)25-11-4-6-19(25)17-7-9-20-23(14-17)29-13-5-12-28-20/h7-10,14-16,19H,4-6,11-13H2,1-3H3/t19-/m1/s1.
What are the key properties of [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone?
[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone has a molecular weight of 411.50 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 25478685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).