N'-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carbohydrazide

C25H22Cl2F2N4O — CID 90972958

About N'-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carbohydrazide

N'-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carbohydrazide (PubChem CID 90972958) has the molecular formula C25H22Cl2F2N4O and a molecular weight of 503.38 g/mol. Its IUPAC name is N'-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carbohydrazide.

Molecular Properties

• Compound Name: N'-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carbohydrazide
• PubChem CID: 90972958
• Molecular Formula: C25H22Cl2F2N4O
• Molecular Weight: 503.38 g/mol
• Exact Mass: 502.11
• IUPAC Name: N'-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carbohydrazide
• SMILES: O=C(NNc1ccc(Cl)cc1Cl)c1nn(-c2ccc(F)cc2F)c2c1C1CC3CC(C1)CC2C3
• InChI: InChI=1S/C25H22Cl2F2N4O/c26-16-1-3-20(18(27)10-16)30-31-25(34)23-22-14-6-12-5-13(7-14)9-15(8-12)24(22)33(32-23)21-4-2-17(28)11-19(21)29/h1-4,10-15,30H,5-9H2,(H,31,34)
• InChIKey: XPTOFJPGZIMCJR-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.38
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carbohydrazide?

The IUPAC name of N'-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carbohydrazide (CID 90972958) is N'-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carbohydrazide.

What is the SMILES notation for N'-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carbohydrazide?

The canonical SMILES for N'-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carbohydrazide is O=C(NNc1ccc(Cl)cc1Cl)c1nn(-c2ccc(F)cc2F)c2c1C1CC3CC(C1)CC2C3.

What is the InChIKey of N'-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carbohydrazide?

The InChIKey is XPTOFJPGZIMCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F2N4O/c26-16-1-3-20(18(27)10-16)30-31-25(34)23-22-14-6-12-5-13(7-14)9-15(8-12)24(22)33(32-23)21-4-2-17(28)11-19(21)29/h1-4,10-15,30H,5-9H2,(H,31,34).

What are the key properties of N'-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carbohydrazide?

N'-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carbohydrazide has a molecular weight of 503.38 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2,4-dichlorophenyl)-3-(2,4-difluorophenyl)-3,4-diazatetracyclo[7.3.1.17,11.02,6]tetradeca-2(6),4-diene-5-carbohydrazide is sourced from PubChem (CID 90972958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).