1-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone

C19H27N3O — CID 137203656

IUPAC1-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone
SMILESCC(=O)c1cnn2c1NC[C@@H](C1=CCCCC=C1)CC(C)(C)C2
InChIInChI=1S/C19H27N3O/c1-14(23)17-12-21-22-13-19(2,3)10-16(11-20-18(17)22)15-8-6-4-5-7-9-15/h6,8-9,12,16,20H,4-5,7,10-11,13H2,1-3H3/t16-/m0/s1
InChIKeyGQWMUGTXVQDNNC-INIZCTEOSA-N
MW313.45 g/mol
LogP4.21
Rot. Bonds2

About 1-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone

1-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone (PubChem CID 137203656) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone
PubChem CID137203656
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name1-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone
SMILESCC(=O)c1cnn2c1NC[C@@H](C1=CCCCC=C1)CC(C)(C)C2
InChIInChI=1S/C19H27N3O/c1-14(23)17-12-21-22-13-19(2,3)10-16(11-20-18(17)22)15-8-6-4-5-7-9-15/h6,8-9,12,16,20H,4-5,7,10-11,13H2,1-3H3/t16-/m0/s1
InChIKeyGQWMUGTXVQDNNC-INIZCTEOSA-N
XLogP4.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone?
The IUPAC name of 1-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone (CID 137203656) is 1-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone.
What is the SMILES notation for 1-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone?
The canonical SMILES for 1-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone is CC(=O)c1cnn2c1NC[C@@H](C1=CCCCC=C1)CC(C)(C)C2.
What is the InChIKey of 1-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone?
The InChIKey is GQWMUGTXVQDNNC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O/c1-14(23)17-12-21-22-13-19(2,3)10-16(11-20-18(17)22)15-8-6-4-5-7-9-15/h6,8-9,12,16,20H,4-5,7,10-11,13H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone?
1-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone has a molecular weight of 313.45 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone is sourced from PubChem (CID 137203656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).