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

C23H25N3O3 — CID 52504913

IUPAC[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)ccc2n1C
InChIInChI=1S/C23H25N3O3/c1-15-24-18-13-17(6-8-20(18)25(15)2)23(27)26-10-3-5-19(26)16-7-9-21-22(14-16)29-12-4-11-28-21/h6-9,13-14,19H,3-5,10-12H2,1-2H3/t19-/m0/s1
InChIKeyJPSWGTRBAYRARU-IBGZPJMESA-N
MW391.47 g/mol
LogP4.02
Rot. Bonds2

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

[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone (PubChem CID 52504913) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone
PubChem CID52504913
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone
SMILESCc1nc2cc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)ccc2n1C
InChIInChI=1S/C23H25N3O3/c1-15-24-18-13-17(6-8-20(18)25(15)2)23(27)26-10-3-5-19(26)16-7-9-21-22(14-16)29-12-4-11-28-21/h6-9,13-14,19H,3-5,10-12H2,1-2H3/t19-/m0/s1
InChIKeyJPSWGTRBAYRARU-IBGZPJMESA-N
XLogP4.02
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 25472534
2H-benzotriazol-5-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18130242
N-[3-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 41102806
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 9320558
[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 25478685
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 30545726
N-[[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 39964759
[(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
(3,5-dichloro-4-methoxyphenyl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 24513446
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 154750172
(3,5-dichlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491178

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone?
The IUPAC name of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone (CID 52504913) is [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone.
What is the SMILES notation for [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone?
The canonical SMILES for [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone is Cc1nc2cc(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)ccc2n1C.
What is the InChIKey of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone?
The InChIKey is JPSWGTRBAYRARU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N3O3/c1-15-24-18-13-17(6-8-20(18)25(15)2)23(27)26-10-3-5-19(26)16-7-9-21-22(14-16)29-12-4-11-28-21/h6-9,13-14,19H,3-5,10-12H2,1-2H3/t19-/m0/s1.
What are the key properties of [(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone?
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(1,2-dimethylbenzimidazol-5-yl)methanone has a molecular weight of 391.47 g/mol, XLogP of 4.02, 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]-(1,2-dimethylbenzimidazol-5-yl)methanone is sourced from PubChem (CID 52504913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).