(2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

C21H32FNO3 — CID 70997083

IUPAC(2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCC(C)(CCF)C[C@@H]1CN2CCc3cc(CO)c(CO)cc3[C@H]2C[C@@H]1O
InChIInChI=1S/C21H32FNO3/c1-21(2,4-5-22)10-17-11-23-6-3-14-7-15(12-24)16(13-25)8-18(14)19(23)9-20(17)26/h7-8,17,19-20,24-26H,3-6,9-13H2,1-2H3/t17-,19-,20+/m1/s1
InChIKeyPJKIAKQBAYJPBF-RLLQIKCJSA-N
MW365.49 g/mol
LogP2.73
Rot. Bonds6

About (2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

(2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 70997083) has the molecular formula C21H32FNO3 and a molecular weight of 365.49 g/mol. Its IUPAC name is (2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name(2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
PubChem CID70997083
Molecular FormulaC21H32FNO3
Molecular Weight365.49 g/mol
Exact Mass365.24
IUPAC Name(2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCC(C)(CCF)C[C@@H]1CN2CCc3cc(CO)c(CO)cc3[C@H]2C[C@@H]1O
InChIInChI=1S/C21H32FNO3/c1-21(2,4-5-22)10-17-11-23-6-3-14-7-15(12-24)16(13-25)8-18(14)19(23)9-20(17)26/h7-8,17,19-20,24-26H,3-6,9-13H2,1-2H3/t17-,19-,20+/m1/s1
InChIKeyPJKIAKQBAYJPBF-RLLQIKCJSA-N
XLogP2.73
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The IUPAC name of (2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (CID 70997083) is (2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.
What is the SMILES notation for (2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The canonical SMILES for (2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is CC(C)(CCF)C[C@@H]1CN2CCc3cc(CO)c(CO)cc3[C@H]2C[C@@H]1O.
What is the InChIKey of (2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The InChIKey is PJKIAKQBAYJPBF-RLLQIKCJSA-N. The full InChI is InChI=1S/C21H32FNO3/c1-21(2,4-5-22)10-17-11-23-6-3-14-7-15(12-24)16(13-25)8-18(14)19(23)9-20(17)26/h7-8,17,19-20,24-26H,3-6,9-13H2,1-2H3/t17-,19-,20+/m1/s1.
What are the key properties of (2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
(2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol has a molecular weight of 365.49 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,11bR)-3-(4-fluoro-2,2-dimethylbutyl)-9,10-bis(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 70997083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).