6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine

C21H22ClN3O2 — CID 27074389

IUPAC6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine
SMILESClc1ccc2nc(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)cn2c1
InChIInChI=1S/C21H22ClN3O2/c22-16-5-7-21-23-17(14-25(21)12-16)13-24-8-1-3-18(24)15-4-6-19-20(11-15)27-10-2-9-26-19/h4-7,11-12,14,18H,1-3,8-10,13H2/t18-/m0/s1
InChIKeyUTFKFWBDUKIBAB-SFHVURJKSA-N
MW383.88 g/mol
LogP4.49
Rot. Bonds3

About 6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine

6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine (PubChem CID 27074389) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine
PubChem CID27074389
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine
SMILESClc1ccc2nc(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)cn2c1
InChIInChI=1S/C21H22ClN3O2/c22-16-5-7-21-23-17(14-25(21)12-16)13-24-8-1-3-18(24)15-4-6-19-20(11-15)27-10-2-9-26-19/h4-7,11-12,14,18H,1-3,8-10,13H2/t18-/m0/s1
InChIKeyUTFKFWBDUKIBAB-SFHVURJKSA-N
XLogP4.49
TPSA39.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 18088555
2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 47521726
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrimidine
CID 71898806
N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741
N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434739
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetonitrile
CID 47014860
7-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9399600
3-[1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62467092
6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 41184818
7-chloro-2-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 46614668
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine
CID 146419445
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxypropyl)pyrrolidine
CID 94394264

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine?
The IUPAC name of 6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine (CID 27074389) is 6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine?
The canonical SMILES for 6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine is Clc1ccc2nc(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)cn2c1.
What is the InChIKey of 6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine?
The InChIKey is UTFKFWBDUKIBAB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-16-5-7-21-23-17(14-25(21)12-16)13-24-8-1-3-18(24)15-4-6-19-20(11-15)27-10-2-9-26-19/h4-7,11-12,14,18H,1-3,8-10,13H2/t18-/m0/s1.
What are the key properties of 6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine?
6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine has a molecular weight of 383.88 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 27074389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).