6,7-dichloro-N'-(4-fluorobenzoyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide

C24H21Cl2FN4O2 — CID 3248510

IUPAC6,7-dichloro-N'-(4-fluorobenzoyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
SMILESCC12CCC(C(=O)NNC(=O)c3ccc(F)cc3)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C
InChIInChI=1S/C24H21Cl2FN4O2/c1-22(2)23(3)8-9-24(22,21(33)31-30-20(32)12-4-6-13(27)7-5-12)19-18(23)28-16-10-14(25)15(26)11-17(16)29-19/h4-7,10-11H,8-9H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyWKNXBXQAAJGIHY-UHFFFAOYSA-N
MW487.36 g/mol
LogP4.87
Rot. Bonds2

About 6,7-dichloro-N'-(4-fluorobenzoyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide

6,7-dichloro-N'-(4-fluorobenzoyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide (PubChem CID 3248510) has the molecular formula C24H21Cl2FN4O2 and a molecular weight of 487.36 g/mol. Its IUPAC name is 6,7-dichloro-N'-(4-fluorobenzoyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide.

Molecular Properties

Compound Name6,7-dichloro-N'-(4-fluorobenzoyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
PubChem CID3248510
Molecular FormulaC24H21Cl2FN4O2
Molecular Weight487.36 g/mol
Exact Mass486.10
IUPAC Name6,7-dichloro-N'-(4-fluorobenzoyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
SMILESCC12CCC(C(=O)NNC(=O)c3ccc(F)cc3)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C
InChIInChI=1S/C24H21Cl2FN4O2/c1-22(2)23(3)8-9-24(22,21(33)31-30-20(32)12-4-6-13(27)7-5-12)19-18(23)28-16-10-14(25)15(26)11-17(16)29-19/h4-7,10-11H,8-9H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyWKNXBXQAAJGIHY-UHFFFAOYSA-N
XLogP4.87
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,7-dichloro-N'-(4-fluorobenzoyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-N'-(4-fluorobenzoyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide?
The IUPAC name of 6,7-dichloro-N'-(4-fluorobenzoyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide (CID 3248510) is 6,7-dichloro-N'-(4-fluorobenzoyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide.
What is the SMILES notation for 6,7-dichloro-N'-(4-fluorobenzoyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide?
The canonical SMILES for 6,7-dichloro-N'-(4-fluorobenzoyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide is CC12CCC(C(=O)NNC(=O)c3ccc(F)cc3)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C.
What is the InChIKey of 6,7-dichloro-N'-(4-fluorobenzoyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide?
The InChIKey is WKNXBXQAAJGIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN4O2/c1-22(2)23(3)8-9-24(22,21(33)31-30-20(32)12-4-6-13(27)7-5-12)19-18(23)28-16-10-14(25)15(26)11-17(16)29-19/h4-7,10-11H,8-9H2,1-3H3,(H,30,32)(H,31,33).
What are the key properties of 6,7-dichloro-N'-(4-fluorobenzoyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide?
6,7-dichloro-N'-(4-fluorobenzoyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide has a molecular weight of 487.36 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-N'-(4-fluorobenzoyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide is sourced from PubChem (CID 3248510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).