[4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol

C23H29NO4 — CID 97115646

IUPAC[4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
SMILESCOc1cc2c(cc1CN1CC[C@@H](Cc3ccc(CO)cc3)C1)OCCCO2
InChIInChI=1S/C23H29NO4/c1-26-21-13-23-22(27-9-2-10-28-23)12-20(21)15-24-8-7-19(14-24)11-17-3-5-18(16-25)6-4-17/h3-6,12-13,19,25H,2,7-11,14-16H2,1H3/t19-/m0/s1
InChIKeyRIOPXRQSNOMYCI-IBGZPJMESA-N
MW383.49 g/mol
LogP3.41
Rot. Bonds6

About [4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol

[4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol (PubChem CID 97115646) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is [4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
PubChem CID97115646
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name[4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
SMILESCOc1cc2c(cc1CN1CC[C@@H](Cc3ccc(CO)cc3)C1)OCCCO2
InChIInChI=1S/C23H29NO4/c1-26-21-13-23-22(27-9-2-10-28-23)12-20(21)15-24-8-7-19(14-24)11-17-3-5-18(16-25)6-4-17/h3-6,12-13,19,25H,2,7-11,14-16H2,1H3/t19-/m0/s1
InChIKeyRIOPXRQSNOMYCI-IBGZPJMESA-N
XLogP3.41
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[(3R)-1-[(2,6-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 97143774
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 91779862
(3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine
CID 70779156
[3-[[1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 72843261
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine
CID 77086835
(2R)-4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 95226205
1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole
CID 99926053
[3-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyphenyl]methanol
CID 62018213
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine
CID 77092608
(3R,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 26390770
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72891430
(1R,5S)-6-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 133111369

Frequently Asked Questions

What is the IUPAC name of [4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol?
The IUPAC name of [4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol (CID 97115646) is [4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol.
What is the SMILES notation for [4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol?
The canonical SMILES for [4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol is COc1cc2c(cc1CN1CC[C@@H](Cc3ccc(CO)cc3)C1)OCCCO2.
What is the InChIKey of [4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol?
The InChIKey is RIOPXRQSNOMYCI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29NO4/c1-26-21-13-23-22(27-9-2-10-28-23)12-20(21)15-24-8-7-19(14-24)11-17-3-5-18(16-25)6-4-17/h3-6,12-13,19,25H,2,7-11,14-16H2,1H3/t19-/m0/s1.
What are the key properties of [4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol?
[4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol has a molecular weight of 383.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol is sourced from PubChem (CID 97115646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).