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

C19H25N3O3 — CID 77098161

IUPAC1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole
SMILESCOc1cc2c(cc1CN1CC(n3nc(C)cc3C)C1)OCCCO2
InChIInChI=1S/C19H25N3O3/c1-13-7-14(2)22(20-13)16-11-21(12-16)10-15-8-18-19(9-17(15)23-3)25-6-4-5-24-18/h7-9,16H,4-6,10-12H2,1-3H3
InChIKeyZZKLFVTTZVFSAG-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.73
Rot. Bonds4

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

1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole (PubChem CID 77098161) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole
PubChem CID77098161
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole
SMILESCOc1cc2c(cc1CN1CC(n3nc(C)cc3C)C1)OCCCO2
InChIInChI=1S/C19H25N3O3/c1-13-7-14(2)22(20-13)16-11-21(12-16)10-15-8-18-19(9-17(15)23-3)25-6-4-5-24-18/h7-9,16H,4-6,10-12H2,1-3H3
InChIKeyZZKLFVTTZVFSAG-UHFFFAOYSA-N
XLogP2.73
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidin-3-yl]-3,5-dimethylpyrazole
CID 99926053
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine
CID 77086835
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-methyl-3,6-dihydro-2H-pyridine
CID 77092608
(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
(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol
CID 134711123
2-[[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
CID 56781851
(2R)-4-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 95226205
(1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70744314
(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
(3R,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 134711039
(3S,4R)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 134711803

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole (CID 77098161) is 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole is COc1cc2c(cc1CN1CC(n3nc(C)cc3C)C1)OCCCO2.
What is the InChIKey of 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole?
The InChIKey is ZZKLFVTTZVFSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13-7-14(2)22(20-13)16-11-21(12-16)10-15-8-18-19(9-17(15)23-3)25-6-4-5-24-18/h7-9,16H,4-6,10-12H2,1-3H3.
What are the key properties of 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole?
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole has a molecular weight of 343.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole is sourced from PubChem (CID 77098161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).