2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate

C23H25Cl3N2O6 — CID 164622915

IUPAC2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
SMILESCNc1ccc2c(cc1=O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)CCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C23H25Cl3N2O6/c1-27-16-8-6-13-14(10-17(16)29)15(28-22(30)34-11-23(24,25)26)7-5-12-9-18(31-2)20(32-3)21(33-4)19(12)13/h6,8-10,15H,5,7,11H2,1-4H3,(H,27,29)(H,28,30)/t15-/m0/s1
InChIKeyHFDLKOTUEPENME-HNNXBMFYSA-N
MW531.82 g/mol
LogP4.86
Rot. Bonds6

About 2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate

2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate (PubChem CID 164622915) has the molecular formula C23H25Cl3N2O6 and a molecular weight of 531.82 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
PubChem CID164622915
Molecular FormulaC23H25Cl3N2O6
Molecular Weight531.82 g/mol
Exact Mass530.08
IUPAC Name2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate
SMILESCNc1ccc2c(cc1=O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)CCc1cc(OC)c(OC)c(OC)c1-2
InChIInChI=1S/C23H25Cl3N2O6/c1-27-16-8-6-13-14(10-17(16)29)15(28-22(30)34-11-23(24,25)26)7-5-12-9-18(31-2)20(32-3)21(33-4)19(12)13/h6,8-10,15H,5,7,11H2,1-4H3,(H,27,29)(H,28,30)/t15-/m0/s1
InChIKeyHFDLKOTUEPENME-HNNXBMFYSA-N
XLogP4.86
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.82
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate (CID 164622915) is 2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate is CNc1ccc2c(cc1=O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)CCc1cc(OC)c(OC)c(OC)c1-2.
What is the InChIKey of 2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate?
The InChIKey is HFDLKOTUEPENME-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25Cl3N2O6/c1-27-16-8-6-13-14(10-17(16)29)15(28-22(30)34-11-23(24,25)26)7-5-12-9-18(31-2)20(32-3)21(33-4)19(12)13/h6,8-10,15H,5,7,11H2,1-4H3,(H,27,29)(H,28,30)/t15-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate?
2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate has a molecular weight of 531.82 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(7S)-1,2,3-trimethoxy-10-(methylamino)-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamate is sourced from PubChem (CID 164622915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).