7-hydrazinyl-2-[(4-methoxyphenyl)methyl]-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one

C18H16N4O2 — CID 168966701

IUPAC7-hydrazinyl-2-[(4-methoxyphenyl)methyl]-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
SMILESCOc1ccc(CN2C(=O)c3ncc(NN)c4cccc2c34)cc1
InChIInChI=1S/C18H16N4O2/c1-24-12-7-5-11(6-8-12)10-22-15-4-2-3-13-14(21-19)9-20-17(16(13)15)18(22)23/h2-9,21H,10,19H2,1H3
InChIKeyPKKWBISZWGFTEM-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.69
Rot. Bonds4

About 7-hydrazinyl-2-[(4-methoxyphenyl)methyl]-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one

7-hydrazinyl-2-[(4-methoxyphenyl)methyl]-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one (PubChem CID 168966701) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 7-hydrazinyl-2-[(4-methoxyphenyl)methyl]-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one.

Molecular Properties

Compound Name7-hydrazinyl-2-[(4-methoxyphenyl)methyl]-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
PubChem CID168966701
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name7-hydrazinyl-2-[(4-methoxyphenyl)methyl]-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one
SMILESCOc1ccc(CN2C(=O)c3ncc(NN)c4cccc2c34)cc1
InChIInChI=1S/C18H16N4O2/c1-24-12-7-5-11(6-8-12)10-22-15-4-2-3-13-14(21-19)9-20-17(16(13)15)18(22)23/h2-9,21H,10,19H2,1H3
InChIKeyPKKWBISZWGFTEM-UHFFFAOYSA-N
XLogP2.69
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydrazinyl-2-[(4-methoxyphenyl)methyl]-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
The IUPAC name of 7-hydrazinyl-2-[(4-methoxyphenyl)methyl]-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one (CID 168966701) is 7-hydrazinyl-2-[(4-methoxyphenyl)methyl]-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one.
What is the SMILES notation for 7-hydrazinyl-2-[(4-methoxyphenyl)methyl]-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
The canonical SMILES for 7-hydrazinyl-2-[(4-methoxyphenyl)methyl]-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one is COc1ccc(CN2C(=O)c3ncc(NN)c4cccc2c34)cc1.
What is the InChIKey of 7-hydrazinyl-2-[(4-methoxyphenyl)methyl]-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
The InChIKey is PKKWBISZWGFTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-24-12-7-5-11(6-8-12)10-22-15-4-2-3-13-14(21-19)9-20-17(16(13)15)18(22)23/h2-9,21H,10,19H2,1H3.
What are the key properties of 7-hydrazinyl-2-[(4-methoxyphenyl)methyl]-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one?
7-hydrazinyl-2-[(4-methoxyphenyl)methyl]-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one has a molecular weight of 320.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydrazinyl-2-[(4-methoxyphenyl)methyl]-2,5-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one is sourced from PubChem (CID 168966701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).