methyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate

C30H21Cl2NO3 — CID 11145694

IUPACmethyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate
SMILESCOC(=O)[C@@]12[C@@H](c3c(Cl)cccc3Cl)N1[C@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H21Cl2NO3/c1-35-27(34)28-26(25-23(31)17-10-18-24(25)32)33(28)30(20-13-6-3-7-14-20)22-16-9-8-15-21(22)29(28,36-30)19-11-4-2-5-12-19/h2-18,26H,1H3/t26-,28-,29+,30-,33?/m1/s1
InChIKeyVQBQKXGJXINFLM-WCASGKMISA-N
MW514.41 g/mol
LogP6.45
Rot. Bonds4

About methyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate

methyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate (PubChem CID 11145694) has the molecular formula C30H21Cl2NO3 and a molecular weight of 514.41 g/mol. Its IUPAC name is methyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate
PubChem CID11145694
Molecular FormulaC30H21Cl2NO3
Molecular Weight514.41 g/mol
Exact Mass513.09
IUPAC Namemethyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate
SMILESCOC(=O)[C@@]12[C@@H](c3c(Cl)cccc3Cl)N1[C@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H21Cl2NO3/c1-35-27(34)28-26(25-23(31)17-10-18-24(25)32)33(28)30(20-13-6-3-7-14-20)22-16-9-8-15-21(22)29(28,36-30)19-11-4-2-5-12-19/h2-18,26H,1H3/t26-,28-,29+,30-,33?/m1/s1
InChIKeyVQBQKXGJXINFLM-WCASGKMISA-N
XLogP6.45
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate with MolForge

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Related Compounds

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CID 11328580
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
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CID 11315472
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate?
The IUPAC name of methyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate (CID 11145694) is methyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate.
What is the SMILES notation for methyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate?
The canonical SMILES for methyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate is COC(=O)[C@@]12[C@@H](c3c(Cl)cccc3Cl)N1[C@]1(c3ccccc3)O[C@@]2(c2ccccc2)c2ccccc21.
What is the InChIKey of methyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate?
The InChIKey is VQBQKXGJXINFLM-WCASGKMISA-N. The full InChI is InChI=1S/C30H21Cl2NO3/c1-35-27(34)28-26(25-23(31)17-10-18-24(25)32)33(28)30(20-13-6-3-7-14-20)22-16-9-8-15-21(22)29(28,36-30)19-11-4-2-5-12-19/h2-18,26H,1H3/t26-,28-,29+,30-,33?/m1/s1.
What are the key properties of methyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate?
methyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate has a molecular weight of 514.41 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate is sourced from PubChem (CID 11145694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).