1-[2-(10a-ethyl-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,7,8,9,10,11a,11b-decahydrocyclopenta[c]xanthen-9-yl)ethyl]-3-fluorocyclopentan-1-ol

C35H44FNO2 — CID 123654364

IUPAC1-[2-(10a-ethyl-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,7,8,9,10,11a,11b-decahydrocyclopenta[c]xanthen-9-yl)ethyl]-3-fluorocyclopentan-1-ol
SMILESCCC12CC(CCC3(O)CCC(F)C3)CCC1=CC1=CCC3(C)C(c4ccc5ccncc5c4)CCC3C1O2
InChIInChI=1S/C35H44FNO2/c1-3-35-20-23(10-15-34(38)16-12-29(36)21-34)4-7-28(35)19-26-11-14-33(2)30(8-9-31(33)32(26)39-35)25-6-5-24-13-17-37-22-27(24)18-25/h5-6,11,13,17-19,22-23,29-32,38H,3-4,7-10,12,14-16,20-21H2,1-2H3
InChIKeyBMLAIMRHKFLQOI-UHFFFAOYSA-N
MW529.74 g/mol
LogP8.37
Rot. Bonds5

About 1-[2-(10a-ethyl-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,7,8,9,10,11a,11b-decahydrocyclopenta[c]xanthen-9-yl)ethyl]-3-fluorocyclopentan-1-ol

1-[2-(10a-ethyl-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,7,8,9,10,11a,11b-decahydrocyclopenta[c]xanthen-9-yl)ethyl]-3-fluorocyclopentan-1-ol (PubChem CID 123654364) has the molecular formula C35H44FNO2 and a molecular weight of 529.74 g/mol. Its IUPAC name is 1-[2-(10a-ethyl-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,7,8,9,10,11a,11b-decahydrocyclopenta[c]xanthen-9-yl)ethyl]-3-fluorocyclopentan-1-ol.

Molecular Properties

Compound Name1-[2-(10a-ethyl-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,7,8,9,10,11a,11b-decahydrocyclopenta[c]xanthen-9-yl)ethyl]-3-fluorocyclopentan-1-ol
PubChem CID123654364
Molecular FormulaC35H44FNO2
Molecular Weight529.74 g/mol
Exact Mass529.34
IUPAC Name1-[2-(10a-ethyl-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,7,8,9,10,11a,11b-decahydrocyclopenta[c]xanthen-9-yl)ethyl]-3-fluorocyclopentan-1-ol
SMILESCCC12CC(CCC3(O)CCC(F)C3)CCC1=CC1=CCC3(C)C(c4ccc5ccncc5c4)CCC3C1O2
InChIInChI=1S/C35H44FNO2/c1-3-35-20-23(10-15-34(38)16-12-29(36)21-34)4-7-28(35)19-26-11-14-33(2)30(8-9-31(33)32(26)39-35)25-6-5-24-13-17-37-22-27(24)18-25/h5-6,11,13,17-19,22-23,29-32,38H,3-4,7-10,12,14-16,20-21H2,1-2H3
InChIKeyBMLAIMRHKFLQOI-UHFFFAOYSA-N
XLogP8.37
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.74
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(10a-ethyl-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,7,8,9,10,11a,11b-decahydrocyclopenta[c]xanthen-9-yl)ethyl]-3-fluorocyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(10a-ethyl-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,7,8,9,10,11a,11b-decahydrocyclopenta[c]xanthen-9-yl)ethyl]-3-fluorocyclopentan-1-ol?
The IUPAC name of 1-[2-(10a-ethyl-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,7,8,9,10,11a,11b-decahydrocyclopenta[c]xanthen-9-yl)ethyl]-3-fluorocyclopentan-1-ol (CID 123654364) is 1-[2-(10a-ethyl-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,7,8,9,10,11a,11b-decahydrocyclopenta[c]xanthen-9-yl)ethyl]-3-fluorocyclopentan-1-ol.
What is the SMILES notation for 1-[2-(10a-ethyl-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,7,8,9,10,11a,11b-decahydrocyclopenta[c]xanthen-9-yl)ethyl]-3-fluorocyclopentan-1-ol?
The canonical SMILES for 1-[2-(10a-ethyl-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,7,8,9,10,11a,11b-decahydrocyclopenta[c]xanthen-9-yl)ethyl]-3-fluorocyclopentan-1-ol is CCC12CC(CCC3(O)CCC(F)C3)CCC1=CC1=CCC3(C)C(c4ccc5ccncc5c4)CCC3C1O2.
What is the InChIKey of 1-[2-(10a-ethyl-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,7,8,9,10,11a,11b-decahydrocyclopenta[c]xanthen-9-yl)ethyl]-3-fluorocyclopentan-1-ol?
The InChIKey is BMLAIMRHKFLQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FNO2/c1-3-35-20-23(10-15-34(38)16-12-29(36)21-34)4-7-28(35)19-26-11-14-33(2)30(8-9-31(33)32(26)39-35)25-6-5-24-13-17-37-22-27(24)18-25/h5-6,11,13,17-19,22-23,29-32,38H,3-4,7-10,12,14-16,20-21H2,1-2H3.
What are the key properties of 1-[2-(10a-ethyl-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,7,8,9,10,11a,11b-decahydrocyclopenta[c]xanthen-9-yl)ethyl]-3-fluorocyclopentan-1-ol?
1-[2-(10a-ethyl-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,7,8,9,10,11a,11b-decahydrocyclopenta[c]xanthen-9-yl)ethyl]-3-fluorocyclopentan-1-ol has a molecular weight of 529.74 g/mol, XLogP of 8.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(10a-ethyl-3-isoquinolin-7-yl-3a-methyl-1,2,3,4,7,8,9,10,11a,11b-decahydrocyclopenta[c]xanthen-9-yl)ethyl]-3-fluorocyclopentan-1-ol is sourced from PubChem (CID 123654364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).