N',3-diphenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide

C21H20N4O — CID 67029678

IUPACN',3-diphenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide
SMILESO=C(NNc1ccccc1)c1nn(-c2ccccc2)c2c1C1CCC2C1
InChIInChI=1S/C21H20N4O/c26-21(23-22-16-7-3-1-4-8-16)19-18-14-11-12-15(13-14)20(18)25(24-19)17-9-5-2-6-10-17/h1-10,14-15,22H,11-13H2,(H,23,26)
InChIKeyXYVAKBDAABICRV-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.99
Rot. Bonds4

About N',3-diphenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide

N',3-diphenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide (PubChem CID 67029678) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is N',3-diphenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide.

Molecular Properties

Compound NameN',3-diphenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide
PubChem CID67029678
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC NameN',3-diphenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide
SMILESO=C(NNc1ccccc1)c1nn(-c2ccccc2)c2c1C1CCC2C1
InChIInChI=1S/C21H20N4O/c26-21(23-22-16-7-3-1-4-8-16)19-18-14-11-12-15(13-14)20(18)25(24-19)17-9-5-2-6-10-17/h1-10,14-15,22H,11-13H2,(H,23,26)
InChIKeyXYVAKBDAABICRV-UHFFFAOYSA-N
XLogP3.99
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',3-diphenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide?
The IUPAC name of N',3-diphenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide (CID 67029678) is N',3-diphenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide.
What is the SMILES notation for N',3-diphenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide?
The canonical SMILES for N',3-diphenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide is O=C(NNc1ccccc1)c1nn(-c2ccccc2)c2c1C1CCC2C1.
What is the InChIKey of N',3-diphenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide?
The InChIKey is XYVAKBDAABICRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c26-21(23-22-16-7-3-1-4-8-16)19-18-14-11-12-15(13-14)20(18)25(24-19)17-9-5-2-6-10-17/h1-10,14-15,22H,11-13H2,(H,23,26).
What are the key properties of N',3-diphenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide?
N',3-diphenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide has a molecular weight of 344.42 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',3-diphenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carbohydrazide is sourced from PubChem (CID 67029678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).