5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one

C26H33N3O3 — CID 71718928

IUPAC5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one
SMILESCOc1ccccc1-n1ncc2c1C(C)(C)CCN(C1C3CC4CC1CC(O)(C4)C3)C2=O
InChIInChI=1S/C26H33N3O3/c1-25(2)8-9-28(22-17-10-16-11-18(22)14-26(31,12-16)13-17)24(30)19-15-27-29(23(19)25)20-6-4-5-7-21(20)32-3/h4-7,15-18,22,31H,8-14H2,1-3H3
InChIKeyVZUTXOBHVIWIHK-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.94
Rot. Bonds3

About 5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one

5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one (PubChem CID 71718928) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one
PubChem CID71718928
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one
SMILESCOc1ccccc1-n1ncc2c1C(C)(C)CCN(C1C3CC4CC1CC(O)(C4)C3)C2=O
InChIInChI=1S/C26H33N3O3/c1-25(2)8-9-28(22-17-10-16-11-18(22)14-26(31,12-16)13-17)24(30)19-15-27-29(23(19)25)20-6-4-5-7-21(20)32-3/h4-7,15-18,22,31H,8-14H2,1-3H3
InChIKeyVZUTXOBHVIWIHK-UHFFFAOYSA-N
XLogP3.94
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one?
The IUPAC name of 5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one (CID 71718928) is 5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one.
What is the SMILES notation for 5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one?
The canonical SMILES for 5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one is COc1ccccc1-n1ncc2c1C(C)(C)CCN(C1C3CC4CC1CC(O)(C4)C3)C2=O.
What is the InChIKey of 5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one?
The InChIKey is VZUTXOBHVIWIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-25(2)8-9-28(22-17-10-16-11-18(22)14-26(31,12-16)13-17)24(30)19-15-27-29(23(19)25)20-6-4-5-7-21(20)32-3/h4-7,15-18,22,31H,8-14H2,1-3H3.
What are the key properties of 5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one?
5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one has a molecular weight of 435.57 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one is sourced from PubChem (CID 71718928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).