2-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]acetic acid

C17H21NO3 — CID 22865060

IUPAC2-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]acetic acid
SMILESCN1C(=O)CC[C@]2(C)c3ccc(CC(=O)O)cc3CC[C@@H]12
InChIInChI=1S/C17H21NO3/c1-17-8-7-15(19)18(2)14(17)6-4-12-9-11(10-16(20)21)3-5-13(12)17/h3,5,9,14H,4,6-8,10H2,1-2H3,(H,20,21)/t14-,17-/m1/s1
InChIKeyFXIUHIZEXRJKMN-RHSMWYFYSA-N
MW287.36 g/mol
LogP2.14
Rot. Bonds2

About 2-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]acetic acid

2-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]acetic acid (PubChem CID 22865060) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]acetic acid
PubChem CID22865060
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]acetic acid
SMILESCN1C(=O)CC[C@]2(C)c3ccc(CC(=O)O)cc3CC[C@@H]12
InChIInChI=1S/C17H21NO3/c1-17-8-7-15(19)18(2)14(17)6-4-12-9-11(10-16(20)21)3-5-13(12)17/h3,5,9,14H,4,6-8,10H2,1-2H3,(H,20,21)/t14-,17-/m1/s1
InChIKeyFXIUHIZEXRJKMN-RHSMWYFYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]acetic acid?
The IUPAC name of 2-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]acetic acid (CID 22865060) is 2-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]acetic acid.
What is the SMILES notation for 2-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]acetic acid?
The canonical SMILES for 2-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]acetic acid is CN1C(=O)CC[C@]2(C)c3ccc(CC(=O)O)cc3CC[C@@H]12.
What is the InChIKey of 2-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]acetic acid?
The InChIKey is FXIUHIZEXRJKMN-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17-8-7-15(19)18(2)14(17)6-4-12-9-11(10-16(20)21)3-5-13(12)17/h3,5,9,14H,4,6-8,10H2,1-2H3,(H,20,21)/t14-,17-/m1/s1.
What are the key properties of 2-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]acetic acid?
2-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]acetic acid has a molecular weight of 287.36 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,10bR)-4,10b-dimethyl-3-oxo-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-8-yl]acetic acid is sourced from PubChem (CID 22865060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).