[(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate

C26H31F2NO3 — CID 169003095

IUPAC[(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate
SMILESC[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2COC(=O)c1ccc(F)cc1F
InChIInChI=1S/C26H31F2NO3/c1-25-11-9-20-17(6-8-22-26(20,2)12-10-23(30)29-22)19(25)7-3-15(25)14-32-24(31)18-5-4-16(27)13-21(18)28/h4-5,10,12-13,15,17,19-20,22H,3,6-9,11,14H2,1-2H3,(H,29,30)/t15-,17?,19?,20?,22?,25-,26-/m1/s1
InChIKeyQDTQEKZBWFZRGS-XWTMUJBUSA-N
MW443.53 g/mol
LogP5.03
Rot. Bonds3

About [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate

[(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate (PubChem CID 169003095) has the molecular formula C26H31F2NO3 and a molecular weight of 443.53 g/mol. Its IUPAC name is [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate.

Molecular Properties

Compound Name[(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate
PubChem CID169003095
Molecular FormulaC26H31F2NO3
Molecular Weight443.53 g/mol
Exact Mass443.23
IUPAC Name[(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate
SMILESC[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2COC(=O)c1ccc(F)cc1F
InChIInChI=1S/C26H31F2NO3/c1-25-11-9-20-17(6-8-22-26(20,2)12-10-23(30)29-22)19(25)7-3-15(25)14-32-24(31)18-5-4-16(27)13-21(18)28/h4-5,10,12-13,15,17,19-20,22H,3,6-9,11,14H2,1-2H3,(H,29,30)/t15-,17?,19?,20?,22?,25-,26-/m1/s1
InChIKeyQDTQEKZBWFZRGS-XWTMUJBUSA-N
XLogP5.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate?
The IUPAC name of [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate (CID 169003095) is [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate.
What is the SMILES notation for [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate?
The canonical SMILES for [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate is C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2COC(=O)c1ccc(F)cc1F.
What is the InChIKey of [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate?
The InChIKey is QDTQEKZBWFZRGS-XWTMUJBUSA-N. The full InChI is InChI=1S/C26H31F2NO3/c1-25-11-9-20-17(6-8-22-26(20,2)12-10-23(30)29-22)19(25)7-3-15(25)14-32-24(31)18-5-4-16(27)13-21(18)28/h4-5,10,12-13,15,17,19-20,22H,3,6-9,11,14H2,1-2H3,(H,29,30)/t15-,17?,19?,20?,22?,25-,26-/m1/s1.
What are the key properties of [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate?
[(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate has a molecular weight of 443.53 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4-difluorobenzoate is sourced from PubChem (CID 169003095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).