(13S)-2,3-dimethoxy-12-methyl-13-(trichloromethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine

C22H18Cl3NO4 — CID 162971990

IUPAC(13S)-2,3-dimethoxy-12-methyl-13-(trichloromethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
SMILESCOc1cc2c(cc1OC)[C@@H](C(Cl)(Cl)Cl)N(C)c1c-2ccc2cc3c(cc12)OCO3
InChIInChI=1S/C22H18Cl3NO4/c1-26-20-12(5-4-11-6-18-19(7-13(11)20)30-10-29-18)14-8-16(27-2)17(28-3)9-15(14)21(26)22(23,24)25/h4-9,21H,10H2,1-3H3/t21-/m0/s1
InChIKeyQRGVYZWKDZYPOJ-NRFANRHFSA-N
MW466.75 g/mol
LogP6.11
Rot. Bonds2

About (13S)-2,3-dimethoxy-12-methyl-13-(trichloromethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine

(13S)-2,3-dimethoxy-12-methyl-13-(trichloromethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine (PubChem CID 162971990) has the molecular formula C22H18Cl3NO4 and a molecular weight of 466.75 g/mol. Its IUPAC name is (13S)-2,3-dimethoxy-12-methyl-13-(trichloromethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine.

Molecular Properties

Compound Name(13S)-2,3-dimethoxy-12-methyl-13-(trichloromethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
PubChem CID162971990
Molecular FormulaC22H18Cl3NO4
Molecular Weight466.75 g/mol
Exact Mass465.03
IUPAC Name(13S)-2,3-dimethoxy-12-methyl-13-(trichloromethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine
SMILESCOc1cc2c(cc1OC)[C@@H](C(Cl)(Cl)Cl)N(C)c1c-2ccc2cc3c(cc12)OCO3
InChIInChI=1S/C22H18Cl3NO4/c1-26-20-12(5-4-11-6-18-19(7-13(11)20)30-10-29-18)14-8-16(27-2)17(28-3)9-15(14)21(26)22(23,24)25/h4-9,21H,10H2,1-3H3/t21-/m0/s1
InChIKeyQRGVYZWKDZYPOJ-NRFANRHFSA-N
XLogP6.11
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13S)-2,3-dimethoxy-12-methyl-13-(trichloromethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine?
The IUPAC name of (13S)-2,3-dimethoxy-12-methyl-13-(trichloromethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine (CID 162971990) is (13S)-2,3-dimethoxy-12-methyl-13-(trichloromethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine.
What is the SMILES notation for (13S)-2,3-dimethoxy-12-methyl-13-(trichloromethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine?
The canonical SMILES for (13S)-2,3-dimethoxy-12-methyl-13-(trichloromethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine is COc1cc2c(cc1OC)[C@@H](C(Cl)(Cl)Cl)N(C)c1c-2ccc2cc3c(cc12)OCO3.
What is the InChIKey of (13S)-2,3-dimethoxy-12-methyl-13-(trichloromethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine?
The InChIKey is QRGVYZWKDZYPOJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18Cl3NO4/c1-26-20-12(5-4-11-6-18-19(7-13(11)20)30-10-29-18)14-8-16(27-2)17(28-3)9-15(14)21(26)22(23,24)25/h4-9,21H,10H2,1-3H3/t21-/m0/s1.
What are the key properties of (13S)-2,3-dimethoxy-12-methyl-13-(trichloromethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine?
(13S)-2,3-dimethoxy-12-methyl-13-(trichloromethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine has a molecular weight of 466.75 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-2,3-dimethoxy-12-methyl-13-(trichloromethyl)-13H-[1,3]benzodioxolo[5,6-c]phenanthridine is sourced from PubChem (CID 162971990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).