[(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate

C25H24Cl2N2O2 — CID 18313478

IUPAC[(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate
SMILESCC1(C)[C@@H]2CC[C@]1(C)c1c2c(COC(=O)c2ccc(Cl)cc2Cl)nn1-c1ccccc1
InChIInChI=1S/C25H24Cl2N2O2/c1-24(2)18-11-12-25(24,3)22-21(18)20(28-29(22)16-7-5-4-6-8-16)14-31-23(30)17-10-9-15(26)13-19(17)27/h4-10,13,18H,11-12,14H2,1-3H3/t18-,25-/m1/s1
InChIKeyFLIFACHELHHAOV-IQGLISFBSA-N
MW455.39 g/mol
LogP6.71
Rot. Bonds4

About [(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate

[(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate (PubChem CID 18313478) has the molecular formula C25H24Cl2N2O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is [(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate
PubChem CID18313478
Molecular FormulaC25H24Cl2N2O2
Molecular Weight455.39 g/mol
Exact Mass454.12
IUPAC Name[(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate
SMILESCC1(C)[C@@H]2CC[C@]1(C)c1c2c(COC(=O)c2ccc(Cl)cc2Cl)nn1-c1ccccc1
InChIInChI=1S/C25H24Cl2N2O2/c1-24(2)18-11-12-25(24,3)22-21(18)20(28-29(22)16-7-5-4-6-8-16)14-31-23(30)17-10-9-15(26)13-19(17)27/h4-10,13,18H,11-12,14H2,1-3H3/t18-,25-/m1/s1
InChIKeyFLIFACHELHHAOV-IQGLISFBSA-N
XLogP6.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.39
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate?
The IUPAC name of [(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate (CID 18313478) is [(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate.
What is the SMILES notation for [(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate?
The canonical SMILES for [(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate is CC1(C)[C@@H]2CC[C@]1(C)c1c2c(COC(=O)c2ccc(Cl)cc2Cl)nn1-c1ccccc1.
What is the InChIKey of [(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate?
The InChIKey is FLIFACHELHHAOV-IQGLISFBSA-N. The full InChI is InChI=1S/C25H24Cl2N2O2/c1-24(2)18-11-12-25(24,3)22-21(18)20(28-29(22)16-7-5-4-6-8-16)14-31-23(30)17-10-9-15(26)13-19(17)27/h4-10,13,18H,11-12,14H2,1-3H3/t18-,25-/m1/s1.
What are the key properties of [(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate?
[(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate has a molecular weight of 455.39 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S)-1,10,10-trimethyl-3-phenyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]methyl 2,4-dichlorobenzoate is sourced from PubChem (CID 18313478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).