(3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol

C35H32F3N3O3 — CID 23983793

IUPAC(3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol
SMILESOc1ccc2c(c1)[C@@H](c1ccc(CN3CCCC3)cc1)N(Cc1cccc(OC(F)(F)F)c1)[C@@H]1ON=C(c3ccccc3)[C@H]21
InChIInChI=1S/C35H32F3N3O3/c36-35(37,38)43-28-10-6-7-24(19-28)22-41-33(26-13-11-23(12-14-26)21-40-17-4-5-18-40)30-20-27(42)15-16-29(30)31-32(39-44-34(31)41)25-8-2-1-3-9-25/h1-3,6-16,19-20,31,33-34,42H,4-5,17-18,21-22H2/t31-,33+,34+/m0/s1
InChIKeyWMXRAJIKXWUFFK-HEAIWMBWSA-N
MW599.65 g/mol
LogP7.34
Rot. Bonds7

About (3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol

(3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol (PubChem CID 23983793) has the molecular formula C35H32F3N3O3 and a molecular weight of 599.65 g/mol. Its IUPAC name is (3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol.

Molecular Properties

Compound Name(3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol
PubChem CID23983793
Molecular FormulaC35H32F3N3O3
Molecular Weight599.65 g/mol
Exact Mass599.24
IUPAC Name(3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol
SMILESOc1ccc2c(c1)[C@@H](c1ccc(CN3CCCC3)cc1)N(Cc1cccc(OC(F)(F)F)c1)[C@@H]1ON=C(c3ccccc3)[C@H]21
InChIInChI=1S/C35H32F3N3O3/c36-35(37,38)43-28-10-6-7-24(19-28)22-41-33(26-13-11-23(12-14-26)21-40-17-4-5-18-40)30-20-27(42)15-16-29(30)31-32(39-44-34(31)41)25-8-2-1-3-9-25/h1-3,6-16,19-20,31,33-34,42H,4-5,17-18,21-22H2/t31-,33+,34+/m0/s1
InChIKeyWMXRAJIKXWUFFK-HEAIWMBWSA-N
XLogP7.34
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol with MolForge

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Related Compounds

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CID 23928201
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CID 23955963
1-(thiophen-3-ylmethyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 74229094
4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
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8-hydroxy-4-phenyl-3-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
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CID 134805514
1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol?
The IUPAC name of (3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol (CID 23983793) is (3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol.
What is the SMILES notation for (3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol?
The canonical SMILES for (3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol is Oc1ccc2c(c1)[C@@H](c1ccc(CN3CCCC3)cc1)N(Cc1cccc(OC(F)(F)F)c1)[C@@H]1ON=C(c3ccccc3)[C@H]21.
What is the InChIKey of (3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol?
The InChIKey is WMXRAJIKXWUFFK-HEAIWMBWSA-N. The full InChI is InChI=1S/C35H32F3N3O3/c36-35(37,38)43-28-10-6-7-24(19-28)22-41-33(26-13-11-23(12-14-26)21-40-17-4-5-18-40)30-20-27(42)15-16-29(30)31-32(39-44-34(31)41)25-8-2-1-3-9-25/h1-3,6-16,19-20,31,33-34,42H,4-5,17-18,21-22H2/t31-,33+,34+/m0/s1.
What are the key properties of (3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol?
(3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol has a molecular weight of 599.65 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,9bS)-1-phenyl-5-[4-(pyrrolidin-1-ylmethyl)phenyl]-4-[[3-(trifluoromethoxy)phenyl]methyl]-5,9b-dihydro-3aH-[1,2]oxazolo[5,4-c]isoquinolin-7-ol is sourced from PubChem (CID 23983793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).