(4aR,8S,10aS,10bR)-7-benzoyl-4,10b-dimethyl-8-(trifluoromethyl)-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]quinolin-3-one

C23H28F3NO2 — CID 149212559

IUPAC(4aR,8S,10aS,10bR)-7-benzoyl-4,10b-dimethyl-8-(trifluoromethyl)-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@H](C(F)(F)F)C(C(=O)c4ccccc4)C3CC[C@@H]12
InChIInChI=1S/C23H28F3NO2/c1-22-13-12-19(28)27(2)18(22)11-8-15-16(22)9-10-17(23(24,25)26)20(15)21(29)14-6-4-3-5-7-14/h3-7,15-18,20H,8-13H2,1-2H3/t15?,16-,17-,18+,20?,22+/m0/s1
InChIKeyXGWCJPWJPNMFPJ-DQTJFCEXSA-N
MW407.48 g/mol
LogP5.11
Rot. Bonds2

About (4aR,8S,10aS,10bR)-7-benzoyl-4,10b-dimethyl-8-(trifluoromethyl)-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]quinolin-3-one

(4aR,8S,10aS,10bR)-7-benzoyl-4,10b-dimethyl-8-(trifluoromethyl)-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]quinolin-3-one (PubChem CID 149212559) has the molecular formula C23H28F3NO2 and a molecular weight of 407.48 g/mol. Its IUPAC name is (4aR,8S,10aS,10bR)-7-benzoyl-4,10b-dimethyl-8-(trifluoromethyl)-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,8S,10aS,10bR)-7-benzoyl-4,10b-dimethyl-8-(trifluoromethyl)-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]quinolin-3-one
PubChem CID149212559
Molecular FormulaC23H28F3NO2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name(4aR,8S,10aS,10bR)-7-benzoyl-4,10b-dimethyl-8-(trifluoromethyl)-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)[C@H]3CC[C@H](C(F)(F)F)C(C(=O)c4ccccc4)C3CC[C@@H]12
InChIInChI=1S/C23H28F3NO2/c1-22-13-12-19(28)27(2)18(22)11-8-15-16(22)9-10-17(23(24,25)26)20(15)21(29)14-6-4-3-5-7-14/h3-7,15-18,20H,8-13H2,1-2H3/t15?,16-,17-,18+,20?,22+/m0/s1
InChIKeyXGWCJPWJPNMFPJ-DQTJFCEXSA-N
XLogP5.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,8S,10aS,10bR)-7-benzoyl-4,10b-dimethyl-8-(trifluoromethyl)-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]quinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8S,10aS,10bR)-7-benzoyl-4,10b-dimethyl-8-(trifluoromethyl)-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of (4aR,8S,10aS,10bR)-7-benzoyl-4,10b-dimethyl-8-(trifluoromethyl)-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]quinolin-3-one (CID 149212559) is (4aR,8S,10aS,10bR)-7-benzoyl-4,10b-dimethyl-8-(trifluoromethyl)-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,8S,10aS,10bR)-7-benzoyl-4,10b-dimethyl-8-(trifluoromethyl)-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for (4aR,8S,10aS,10bR)-7-benzoyl-4,10b-dimethyl-8-(trifluoromethyl)-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]quinolin-3-one is CN1C(=O)CC[C@]2(C)[C@H]3CC[C@H](C(F)(F)F)C(C(=O)c4ccccc4)C3CC[C@@H]12.
What is the InChIKey of (4aR,8S,10aS,10bR)-7-benzoyl-4,10b-dimethyl-8-(trifluoromethyl)-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is XGWCJPWJPNMFPJ-DQTJFCEXSA-N. The full InChI is InChI=1S/C23H28F3NO2/c1-22-13-12-19(28)27(2)18(22)11-8-15-16(22)9-10-17(23(24,25)26)20(15)21(29)14-6-4-3-5-7-14/h3-7,15-18,20H,8-13H2,1-2H3/t15?,16-,17-,18+,20?,22+/m0/s1.
What are the key properties of (4aR,8S,10aS,10bR)-7-benzoyl-4,10b-dimethyl-8-(trifluoromethyl)-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]quinolin-3-one?
(4aR,8S,10aS,10bR)-7-benzoyl-4,10b-dimethyl-8-(trifluoromethyl)-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 407.48 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,10aS,10bR)-7-benzoyl-4,10b-dimethyl-8-(trifluoromethyl)-2,4a,5,6,6a,7,8,9,10,10a-decahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 149212559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).