1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 3,5-difluorobenzoate

C28H37F2NO3 — CID 22870618

IUPAC1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 3,5-difluorobenzoate
SMILESCC(OC(=O)c1cc(F)cc(F)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H37F2NO3/c1-16(34-26(33)17-13-18(29)15-19(30)14-17)21-6-7-22-20-5-8-24-28(3,12-10-25(32)31(24)4)23(20)9-11-27(21,22)2/h13-16,20-24H,5-12H2,1-4H3/t16?,20-,21+,22-,23-,24+,27+,28+/m0/s1
InChIKeyHKHOBOKEKWQJJG-IHKWUWJWSA-N
MW473.60 g/mol
LogP5.99
Rot. Bonds3

About 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 3,5-difluorobenzoate

1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 3,5-difluorobenzoate (PubChem CID 22870618) has the molecular formula C28H37F2NO3 and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 3,5-difluorobenzoate.

Molecular Properties

Compound Name1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 3,5-difluorobenzoate
PubChem CID22870618
Molecular FormulaC28H37F2NO3
Molecular Weight473.60 g/mol
Exact Mass473.27
IUPAC Name1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 3,5-difluorobenzoate
SMILESCC(OC(=O)c1cc(F)cc(F)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H37F2NO3/c1-16(34-26(33)17-13-18(29)15-19(30)14-17)21-6-7-22-20-5-8-24-28(3,12-10-25(32)31(24)4)23(20)9-11-27(21,22)2/h13-16,20-24H,5-12H2,1-4H3/t16?,20-,21+,22-,23-,24+,27+,28+/m0/s1
InChIKeyHKHOBOKEKWQJJG-IHKWUWJWSA-N
XLogP5.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 3,5-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 3,5-difluorobenzoate?
The IUPAC name of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 3,5-difluorobenzoate (CID 22870618) is 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 3,5-difluorobenzoate.
What is the SMILES notation for 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 3,5-difluorobenzoate?
The canonical SMILES for 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 3,5-difluorobenzoate is CC(OC(=O)c1cc(F)cc(F)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 3,5-difluorobenzoate?
The InChIKey is HKHOBOKEKWQJJG-IHKWUWJWSA-N. The full InChI is InChI=1S/C28H37F2NO3/c1-16(34-26(33)17-13-18(29)15-19(30)14-17)21-6-7-22-20-5-8-24-28(3,12-10-25(32)31(24)4)23(20)9-11-27(21,22)2/h13-16,20-24H,5-12H2,1-4H3/t16?,20-,21+,22-,23-,24+,27+,28+/m0/s1.
What are the key properties of 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 3,5-difluorobenzoate?
1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 3,5-difluorobenzoate has a molecular weight of 473.60 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 3,5-difluorobenzoate is sourced from PubChem (CID 22870618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).