[(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate

C33H33FN2O5 — CID 18635899

IUPAC[(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate
SMILESCCOc1ccc(Nc2cc(C(=O)O[C@@H]3CC[C@@H]4CC(F)CCC4C3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C33H33FN2O5/c1-2-40-22-13-10-21(11-14-22)36-27-17-26(33(39)41-23-12-8-18-15-20(34)9-7-19(18)16-23)30(35)29-28(27)31(37)24-5-3-4-6-25(24)32(29)38/h3-6,10-11,13-14,17-20,23,36H,2,7-9,12,15-16,35H2,1H3/t18-,19?,20?,23-/m1/s1
InChIKeySDQQKUMLAXIJMY-LYCVCJOSSA-N
MW556.63 g/mol
LogP6.65
Rot. Bonds6

About [(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate

[(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate (PubChem CID 18635899) has the molecular formula C33H33FN2O5 and a molecular weight of 556.63 g/mol. Its IUPAC name is [(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate
PubChem CID18635899
Molecular FormulaC33H33FN2O5
Molecular Weight556.63 g/mol
Exact Mass556.24
IUPAC Name[(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate
SMILESCCOc1ccc(Nc2cc(C(=O)O[C@@H]3CC[C@@H]4CC(F)CCC4C3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C33H33FN2O5/c1-2-40-22-13-10-21(11-14-22)36-27-17-26(33(39)41-23-12-8-18-15-20(34)9-7-19(18)16-23)30(35)29-28(27)31(37)24-5-3-4-6-25(24)32(29)38/h3-6,10-11,13-14,17-20,23,36H,2,7-9,12,15-16,35H2,1H3/t18-,19?,20?,23-/m1/s1
InChIKeySDQQKUMLAXIJMY-LYCVCJOSSA-N
XLogP6.65
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate (CID 18635899) is [(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate is CCOc1ccc(Nc2cc(C(=O)O[C@@H]3CC[C@@H]4CC(F)CCC4C3)c(N)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of [(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is SDQQKUMLAXIJMY-LYCVCJOSSA-N. The full InChI is InChI=1S/C33H33FN2O5/c1-2-40-22-13-10-21(11-14-22)36-27-17-26(33(39)41-23-12-8-18-15-20(34)9-7-19(18)16-23)30(35)29-28(27)31(37)24-5-3-4-6-25(24)32(29)38/h3-6,10-11,13-14,17-20,23,36H,2,7-9,12,15-16,35H2,1H3/t18-,19?,20?,23-/m1/s1.
What are the key properties of [(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate?
[(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 556.63 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR)-6-fluoro-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 1-amino-4-(4-ethoxyanilino)-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 18635899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).