phenyl 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

C23H20Cl2N2O2 — CID 3251955

IUPACphenyl 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCC12CCC(C(=O)Oc3ccccc3)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C
InChIInChI=1S/C23H20Cl2N2O2/c1-21(2)22(3)9-10-23(21,20(28)29-13-7-5-4-6-8-13)19-18(22)26-16-11-14(24)15(25)12-17(16)27-19/h4-8,11-12H,9-10H2,1-3H3
InChIKeyDXTKZINATQREDM-UHFFFAOYSA-N
MW427.33 g/mol
LogP5.87
Rot. Bonds2

About phenyl 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate

phenyl 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (PubChem CID 3251955) has the molecular formula C23H20Cl2N2O2 and a molecular weight of 427.33 g/mol. Its IUPAC name is phenyl 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate.

Molecular Properties

Compound Namephenyl 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
PubChem CID3251955
Molecular FormulaC23H20Cl2N2O2
Molecular Weight427.33 g/mol
Exact Mass426.09
IUPAC Namephenyl 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCC12CCC(C(=O)Oc3ccccc3)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C
InChIInChI=1S/C23H20Cl2N2O2/c1-21(2)22(3)9-10-23(21,20(28)29-13-7-5-4-6-8-13)19-18(22)26-16-11-14(24)15(25)12-17(16)27-19/h4-8,11-12H,9-10H2,1-3H3
InChIKeyDXTKZINATQREDM-UHFFFAOYSA-N
XLogP5.87
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The IUPAC name of phenyl 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (CID 3251955) is phenyl 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate.
What is the SMILES notation for phenyl 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The canonical SMILES for phenyl 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is CC12CCC(C(=O)Oc3ccccc3)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C.
What is the InChIKey of phenyl 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The InChIKey is DXTKZINATQREDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O2/c1-21(2)22(3)9-10-23(21,20(28)29-13-7-5-4-6-8-13)19-18(22)26-16-11-14(24)15(25)12-17(16)27-19/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of phenyl 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
phenyl 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate has a molecular weight of 427.33 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is sourced from PubChem (CID 3251955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).