(1S,9aR,11aS)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C28H31F6NO2 — CID 10218111

IUPAC(1S,9aR,11aS)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESC[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Cc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C28H31F6NO2/c1-25-11-9-20-17(4-8-23-26(20,2)12-10-24(37)35-23)19(25)6-7-21(25)22(36)14-15-13-16(27(29,30)31)3-5-18(15)28(32,33)34/h3,5,10,12-13,17,19-21,23H,4,6-9,11,14H2,1-2H3,(H,35,37)/t17?,19?,20?,21-,23?,25+,26-/m1/s1
InChIKeySODPZQUCLBLHSN-URNJQESYSA-N
MW527.55 g/mol
LogP6.75
Rot. Bonds3

About (1S,9aR,11aS)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(1S,9aR,11aS)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 10218111) has the molecular formula C28H31F6NO2 and a molecular weight of 527.55 g/mol. Its IUPAC name is (1S,9aR,11aS)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1S,9aR,11aS)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID10218111
Molecular FormulaC28H31F6NO2
Molecular Weight527.55 g/mol
Exact Mass527.23
IUPAC Name(1S,9aR,11aS)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESC[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Cc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C28H31F6NO2/c1-25-11-9-20-17(4-8-23-26(20,2)12-10-24(37)35-23)19(25)6-7-21(25)22(36)14-15-13-16(27(29,30)31)3-5-18(15)28(32,33)34/h3,5,10,12-13,17,19-21,23H,4,6-9,11,14H2,1-2H3,(H,35,37)/t17?,19?,20?,21-,23?,25+,26-/m1/s1
InChIKeySODPZQUCLBLHSN-URNJQESYSA-N
XLogP6.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,9aR,11aS)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9aR,11aS)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (1S,9aR,11aS)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 10218111) is (1S,9aR,11aS)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1S,9aR,11aS)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1S,9aR,11aS)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Cc1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of (1S,9aR,11aS)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is SODPZQUCLBLHSN-URNJQESYSA-N. The full InChI is InChI=1S/C28H31F6NO2/c1-25-11-9-20-17(4-8-23-26(20,2)12-10-24(37)35-23)19(25)6-7-21(25)22(36)14-15-13-16(27(29,30)31)3-5-18(15)28(32,33)34/h3,5,10,12-13,17,19-21,23H,4,6-9,11,14H2,1-2H3,(H,35,37)/t17?,19?,20?,21-,23?,25+,26-/m1/s1.
What are the key properties of (1S,9aR,11aS)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(1S,9aR,11aS)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 527.55 g/mol, XLogP of 6.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9aR,11aS)-1-[2-[2,5-bis(trifluoromethyl)phenyl]acetyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 10218111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).