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

C20H27N3O3 — CID 99926053

IUPAC1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole
SMILESCOc1cc2c(cc1CN1CC[C@@H](n3nc(C)cc3C)C1)OCCCO2
InChIInChI=1S/C20H27N3O3/c1-14-9-15(2)23(21-14)17-5-6-22(13-17)12-16-10-19-20(11-18(16)24-3)26-8-4-7-25-19/h9-11,17H,4-8,12-13H2,1-3H3/t17-/m1/s1
InChIKeyBOSUEHLPRYPYFK-QGZVFWFLSA-N
MW357.45 g/mol
LogP3.12
Rot. Bonds4

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

1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole (PubChem CID 99926053) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole
PubChem CID99926053
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole
SMILESCOc1cc2c(cc1CN1CC[C@@H](n3nc(C)cc3C)C1)OCCCO2
InChIInChI=1S/C20H27N3O3/c1-14-9-15(2)23(21-14)17-5-6-22(13-17)12-16-10-19-20(11-18(16)24-3)26-8-4-7-25-19/h9-11,17H,4-8,12-13H2,1-3H3/t17-/m1/s1
InChIKeyBOSUEHLPRYPYFK-QGZVFWFLSA-N
XLogP3.12
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole with MolForge

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Launch Full Analysis

Related Compounds

1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole
CID 77098161
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine
CID 77086835
(3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine
CID 70779156
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 91779862
[4-[[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]methyl]phenyl]methanol
CID 97115646
3,5-dimethyl-1-[(3R)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl]pyrazole
CID 95725333
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine
CID 77092608
(2R)-4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 95226205
5-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 131925191
(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
5-[1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 155982441
N-[2-[(3S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-3-yl]-6-methyl-4-pyridinyl]pyrimidin-2-amine
CID 95834979

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole (CID 99926053) is 1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole is COc1cc2c(cc1CN1CC[C@@H](n3nc(C)cc3C)C1)OCCCO2.
What is the InChIKey of 1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole?
The InChIKey is BOSUEHLPRYPYFK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14-9-15(2)23(21-14)17-5-6-22(13-17)12-16-10-19-20(11-18(16)24-3)26-8-4-7-25-19/h9-11,17H,4-8,12-13H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole?
1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole has a molecular weight of 357.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole is sourced from PubChem (CID 99926053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).