(2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

C24H36FNO4 — CID 177340087

IUPAC(2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCOc1cc2c(c(F)c1OC1CC(C)(C)C1)CCN1C[C@@H](OC(C)(C)C)[C@H](O)C[C@H]21
InChIInChI=1S/C24H36FNO4/c1-23(2,3)30-20-13-26-8-7-15-16(17(26)10-18(20)27)9-19(28-6)22(21(15)25)29-14-11-24(4,5)12-14/h9,14,17-18,20,27H,7-8,10-13H2,1-6H3/t17-,18-,20-/m1/s1
InChIKeyPDWVVPKBSSYAKW-QWFCFKBJSA-N
MW421.55 g/mol
LogP4.25
Rot. Bonds4

About (2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol

(2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (PubChem CID 177340087) has the molecular formula C24H36FNO4 and a molecular weight of 421.55 g/mol. Its IUPAC name is (2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.

Molecular Properties

Compound Name(2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
PubChem CID177340087
Molecular FormulaC24H36FNO4
Molecular Weight421.55 g/mol
Exact Mass421.26
IUPAC Name(2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
SMILESCOc1cc2c(c(F)c1OC1CC(C)(C)C1)CCN1C[C@@H](OC(C)(C)C)[C@H](O)C[C@H]21
InChIInChI=1S/C24H36FNO4/c1-23(2,3)30-20-13-26-8-7-15-16(17(26)10-18(20)27)9-19(28-6)22(21(15)25)29-14-11-24(4,5)12-14/h9,14,17-18,20,27H,7-8,10-13H2,1-6H3/t17-,18-,20-/m1/s1
InChIKeyPDWVVPKBSSYAKW-QWFCFKBJSA-N
XLogP4.25
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,11bR)-9-[[(1S)-2,2-difluorocyclopropyl]methoxy]-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340272
(2R,3R,11bR)-8-fluoro-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340153
(2R,3R,11bR)-9-[(3,3-difluorocyclopentyl)methoxy]-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340129
(2R,3R,11bR)-8-chloro-9-cyclopropyloxy-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340194
(2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340157
(2R,3S,11bS)-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171104000
(2R,3R,11bR)-8-bromo-9-[(1-fluorocyclobutyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340188
(2R,3R,11bR)-8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340046
1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 177340184
9-(2,2-difluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177251837
(2R,3R,11bR)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171103835
9-[(3,3-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177251849

Frequently Asked Questions

What is the IUPAC name of (2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The IUPAC name of (2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol (CID 177340087) is (2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol.
What is the SMILES notation for (2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The canonical SMILES for (2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is COc1cc2c(c(F)c1OC1CC(C)(C)C1)CCN1C[C@@H](OC(C)(C)C)[C@H](O)C[C@H]21.
What is the InChIKey of (2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
The InChIKey is PDWVVPKBSSYAKW-QWFCFKBJSA-N. The full InChI is InChI=1S/C24H36FNO4/c1-23(2,3)30-20-13-26-8-7-15-16(17(26)10-18(20)27)9-19(28-6)22(21(15)25)29-14-11-24(4,5)12-14/h9,14,17-18,20,27H,7-8,10-13H2,1-6H3/t17-,18-,20-/m1/s1.
What are the key properties of (2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol?
(2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol has a molecular weight of 421.55 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,11bR)-9-(3,3-dimethylcyclobutyl)oxy-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol is sourced from PubChem (CID 177340087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).