6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine

C22H25N3O2 — CID 154564718

IUPAC6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
SMILESCOc1cccc(OC)c1CN1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C22H25N3O2/c1-26-20-9-6-10-21(27-2)18(20)15-25-13-11-17-19(12-14-25)23-24-22(17)16-7-4-3-5-8-16/h3-10H,11-15H2,1-2H3,(H,23,24)
InChIKeyTVNWAVLYFTXYPS-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.69
Rot. Bonds5

About 6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine

6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine (PubChem CID 154564718) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
PubChem CID154564718
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
SMILESCOc1cccc(OC)c1CN1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C22H25N3O2/c1-26-20-9-6-10-21(27-2)18(20)15-25-13-11-17-19(12-14-25)23-24-22(17)16-7-4-3-5-8-16/h3-10H,11-15H2,1-2H3,(H,23,24)
InChIKeyTVNWAVLYFTXYPS-UHFFFAOYSA-N
XLogP3.69
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine with MolForge

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Related Compounds

3-(methoxymethyl)-5-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-1,2,4-oxadiazole
CID 154571853
6-(1H-imidazol-5-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 155505818
4-[2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]morpholine
CID 154568126
(5-fluoro-2-methoxyphenyl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146042269
[3-(2-aminoethoxy)-4-methoxyphenyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone;hydrochloride
CID 154884508
6-[(2,6-dimethoxyphenyl)methyl]-2-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917331
6-(3-imidazol-1-ylpropyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 155492074
trans-(1S,3S)-3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]cyclohexan-1-amine
CID 154569415
5-benzyl-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110532576
6-(oxan-3-ylmethyl)-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 154569743
5-benzyl-3-(3-propan-2-yloxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 110536008
[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-methoxyphenyl)methanone
CID 108750131

Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine?
The IUPAC name of 6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine (CID 154564718) is 6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine.
What is the SMILES notation for 6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine?
The canonical SMILES for 6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine is COc1cccc(OC)c1CN1CCc2[nH]nc(-c3ccccc3)c2CC1.
What is the InChIKey of 6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine?
The InChIKey is TVNWAVLYFTXYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-26-20-9-6-10-21(27-2)18(20)15-25-13-11-17-19(12-14-25)23-24-22(17)16-7-4-3-5-8-16/h3-10H,11-15H2,1-2H3,(H,23,24).
What are the key properties of 6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine?
6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine has a molecular weight of 363.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine is sourced from PubChem (CID 154564718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).