(3aS,3bS,9aR,9bR,11aS)-1-[(2-fluorophenyl)methoxymethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C27H38FNO2 — CID 57293290

IUPAC(3aS,3bS,9aR,9bR,11aS)-1-[(2-fluorophenyl)methoxymethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(COCc3ccccc3F)CC[C@@H]12
InChIInChI=1S/C27H38FNO2/c1-26-14-12-22-20(9-11-24-27(22,2)15-13-25(30)29(24)3)21(26)10-8-19(26)17-31-16-18-6-4-5-7-23(18)28/h4-7,19-22,24H,8-17H2,1-3H3/t19?,20-,21-,22+,24?,26+,27+/m0/s1
InChIKeyAHISNBKEAMULCK-SQFDEFEISA-N
MW427.60 g/mol
LogP5.82
Rot. Bonds4

About (3aS,3bS,9aR,9bR,11aS)-1-[(2-fluorophenyl)methoxymethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(3aS,3bS,9aR,9bR,11aS)-1-[(2-fluorophenyl)methoxymethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 57293290) has the molecular formula C27H38FNO2 and a molecular weight of 427.60 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-1-[(2-fluorophenyl)methoxymethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-1-[(2-fluorophenyl)methoxymethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID57293290
Molecular FormulaC27H38FNO2
Molecular Weight427.60 g/mol
Exact Mass427.29
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-1-[(2-fluorophenyl)methoxymethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(COCc3ccccc3F)CC[C@@H]12
InChIInChI=1S/C27H38FNO2/c1-26-14-12-22-20(9-11-24-27(22,2)15-13-25(30)29(24)3)21(26)10-8-19(26)17-31-16-18-6-4-5-7-23(18)28/h4-7,19-22,24H,8-17H2,1-3H3/t19?,20-,21-,22+,24?,26+,27+/m0/s1
InChIKeyAHISNBKEAMULCK-SQFDEFEISA-N
XLogP5.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,9aR,9bR,11aS)-1-[(2-fluorophenyl)methoxymethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-[(2-fluorophenyl)methoxymethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-[(2-fluorophenyl)methoxymethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 57293290) is (3aS,3bS,9aR,9bR,11aS)-1-[(2-fluorophenyl)methoxymethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-1-[(2-fluorophenyl)methoxymethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-1-[(2-fluorophenyl)methoxymethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(COCc3ccccc3F)CC[C@@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-1-[(2-fluorophenyl)methoxymethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is AHISNBKEAMULCK-SQFDEFEISA-N. The full InChI is InChI=1S/C27H38FNO2/c1-26-14-12-22-20(9-11-24-27(22,2)15-13-25(30)29(24)3)21(26)10-8-19(26)17-31-16-18-6-4-5-7-23(18)28/h4-7,19-22,24H,8-17H2,1-3H3/t19?,20-,21-,22+,24?,26+,27+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-1-[(2-fluorophenyl)methoxymethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bS,9aR,9bR,11aS)-1-[(2-fluorophenyl)methoxymethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 427.60 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-1-[(2-fluorophenyl)methoxymethyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 57293290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).