(4aR,10bR)-8-(1H-indazol-3-ylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

C22H23N3OS — CID 54316422

IUPAC(4aR,10bR)-8-(1H-indazol-3-ylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(Sc4n[nH]c5ccccc45)cc3CC[C@@H]12
InChIInChI=1S/C22H23N3OS/c1-22-12-11-20(26)25(2)19(22)10-7-14-13-15(8-9-17(14)22)27-21-16-5-3-4-6-18(16)23-24-21/h3-6,8-9,13,19H,7,10-12H2,1-2H3,(H,23,24)/t19-,22-/m1/s1
InChIKeySOMYPLOXSYMLNC-DENIHFKCSA-N
MW377.51 g/mol
LogP4.54
Rot. Bonds2

About (4aR,10bR)-8-(1H-indazol-3-ylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

(4aR,10bR)-8-(1H-indazol-3-ylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (PubChem CID 54316422) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is (4aR,10bR)-8-(1H-indazol-3-ylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-8-(1H-indazol-3-ylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
PubChem CID54316422
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name(4aR,10bR)-8-(1H-indazol-3-ylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(Sc4n[nH]c5ccccc45)cc3CC[C@@H]12
InChIInChI=1S/C22H23N3OS/c1-22-12-11-20(26)25(2)19(22)10-7-14-13-15(8-9-17(14)22)27-21-16-5-3-4-6-18(16)23-24-21/h3-6,8-9,13,19H,7,10-12H2,1-2H3,(H,23,24)/t19-,22-/m1/s1
InChIKeySOMYPLOXSYMLNC-DENIHFKCSA-N
XLogP4.54
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-8-(1H-indazol-3-ylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-8-(1H-indazol-3-ylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (CID 54316422) is (4aR,10bR)-8-(1H-indazol-3-ylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-8-(1H-indazol-3-ylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-8-(1H-indazol-3-ylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is CN1C(=O)CC[C@]2(C)c3ccc(Sc4n[nH]c5ccccc45)cc3CC[C@@H]12.
What is the InChIKey of (4aR,10bR)-8-(1H-indazol-3-ylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is SOMYPLOXSYMLNC-DENIHFKCSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-22-12-11-20(26)25(2)19(22)10-7-14-13-15(8-9-17(14)22)27-21-16-5-3-4-6-18(16)23-24-21/h3-6,8-9,13,19H,7,10-12H2,1-2H3,(H,23,24)/t19-,22-/m1/s1.
What are the key properties of (4aR,10bR)-8-(1H-indazol-3-ylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
(4aR,10bR)-8-(1H-indazol-3-ylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 377.51 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-8-(1H-indazol-3-ylsulfanyl)-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 54316422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).