1-cyclohexyl-5-[(1R,3S)-5-hydroxy-2-adamantyl]-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one

C23H33N3O2 — CID 71567364

IUPAC1-cyclohexyl-5-[(1R,3S)-5-hydroxy-2-adamantyl]-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one
SMILESO=C1c2cnn(C3CCCCC3)c2CCCN1C1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C23H33N3O2/c27-22-19-14-24-26(18-5-2-1-3-6-18)20(19)7-4-8-25(22)21-16-9-15-10-17(21)13-23(28,11-15)12-16/h14-18,21,28H,1-13H2/t15?,16-,17+,21?,23?
InChIKeyPUMIFTMDJZBAFO-LWEMVKECSA-N
MW383.54 g/mol
LogP3.72
Rot. Bonds2

About 1-cyclohexyl-5-[(1R,3S)-5-hydroxy-2-adamantyl]-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one

1-cyclohexyl-5-[(1R,3S)-5-hydroxy-2-adamantyl]-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one (PubChem CID 71567364) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-cyclohexyl-5-[(1R,3S)-5-hydroxy-2-adamantyl]-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name1-cyclohexyl-5-[(1R,3S)-5-hydroxy-2-adamantyl]-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one
PubChem CID71567364
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name1-cyclohexyl-5-[(1R,3S)-5-hydroxy-2-adamantyl]-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one
SMILESO=C1c2cnn(C3CCCCC3)c2CCCN1C1[C@@H]2CC3C[C@H]1CC(O)(C3)C2
InChIInChI=1S/C23H33N3O2/c27-22-19-14-24-26(18-5-2-1-3-6-18)20(19)7-4-8-25(22)21-16-9-15-10-17(21)13-23(28,11-15)12-16/h14-18,21,28H,1-13H2/t15?,16-,17+,21?,23?
InChIKeyPUMIFTMDJZBAFO-LWEMVKECSA-N
XLogP3.72
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[(1R,3S)-5-hydroxy-2-adamantyl]-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one?
The IUPAC name of 1-cyclohexyl-5-[(1R,3S)-5-hydroxy-2-adamantyl]-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one (CID 71567364) is 1-cyclohexyl-5-[(1R,3S)-5-hydroxy-2-adamantyl]-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one.
What is the SMILES notation for 1-cyclohexyl-5-[(1R,3S)-5-hydroxy-2-adamantyl]-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one?
The canonical SMILES for 1-cyclohexyl-5-[(1R,3S)-5-hydroxy-2-adamantyl]-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one is O=C1c2cnn(C3CCCCC3)c2CCCN1C1[C@@H]2CC3C[C@H]1CC(O)(C3)C2.
What is the InChIKey of 1-cyclohexyl-5-[(1R,3S)-5-hydroxy-2-adamantyl]-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one?
The InChIKey is PUMIFTMDJZBAFO-LWEMVKECSA-N. The full InChI is InChI=1S/C23H33N3O2/c27-22-19-14-24-26(18-5-2-1-3-6-18)20(19)7-4-8-25(22)21-16-9-15-10-17(21)13-23(28,11-15)12-16/h14-18,21,28H,1-13H2/t15?,16-,17+,21?,23?.
What are the key properties of 1-cyclohexyl-5-[(1R,3S)-5-hydroxy-2-adamantyl]-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one?
1-cyclohexyl-5-[(1R,3S)-5-hydroxy-2-adamantyl]-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one has a molecular weight of 383.54 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[(1R,3S)-5-hydroxy-2-adamantyl]-7,8-dihydro-6H-pyrazolo[4,5-c]azepin-4-one is sourced from PubChem (CID 71567364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).