(3S,7R)-4-benzyl-3-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,9-dioxa-4-azaspiro[4.5]decan-7-ol

C27H28FNO4 — CID 70301493

IUPAC(3S,7R)-4-benzyl-3-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,9-dioxa-4-azaspiro[4.5]decan-7-ol
SMILESCOc1ccccc1[C@@]1(O)COCC2(C1)OC[C@H](c1ccc(F)cc1)N2Cc1ccccc1
InChIInChI=1S/C27H28FNO4/c1-31-25-10-6-5-9-23(25)26(30)17-27(19-32-18-26)29(15-20-7-3-2-4-8-20)24(16-33-27)21-11-13-22(28)14-12-21/h2-14,24,30H,15-19H2,1H3/t24-,26+,27?/m1/s1
InChIKeyDUEUDSXOLKSINK-MFHGLKJTSA-N
MW449.52 g/mol
LogP4.41
Rot. Bonds5

About (3S,7R)-4-benzyl-3-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,9-dioxa-4-azaspiro[4.5]decan-7-ol

(3S,7R)-4-benzyl-3-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,9-dioxa-4-azaspiro[4.5]decan-7-ol (PubChem CID 70301493) has the molecular formula C27H28FNO4 and a molecular weight of 449.52 g/mol. Its IUPAC name is (3S,7R)-4-benzyl-3-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,9-dioxa-4-azaspiro[4.5]decan-7-ol.

Molecular Properties

Compound Name(3S,7R)-4-benzyl-3-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,9-dioxa-4-azaspiro[4.5]decan-7-ol
PubChem CID70301493
Molecular FormulaC27H28FNO4
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Name(3S,7R)-4-benzyl-3-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,9-dioxa-4-azaspiro[4.5]decan-7-ol
SMILESCOc1ccccc1[C@@]1(O)COCC2(C1)OC[C@H](c1ccc(F)cc1)N2Cc1ccccc1
InChIInChI=1S/C27H28FNO4/c1-31-25-10-6-5-9-23(25)26(30)17-27(19-32-18-26)29(15-20-7-3-2-4-8-20)24(16-33-27)21-11-13-22(28)14-12-21/h2-14,24,30H,15-19H2,1H3/t24-,26+,27?/m1/s1
InChIKeyDUEUDSXOLKSINK-MFHGLKJTSA-N
XLogP4.41
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,7R)-4-benzyl-3-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,9-dioxa-4-azaspiro[4.5]decan-7-ol?
The IUPAC name of (3S,7R)-4-benzyl-3-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,9-dioxa-4-azaspiro[4.5]decan-7-ol (CID 70301493) is (3S,7R)-4-benzyl-3-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,9-dioxa-4-azaspiro[4.5]decan-7-ol.
What is the SMILES notation for (3S,7R)-4-benzyl-3-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,9-dioxa-4-azaspiro[4.5]decan-7-ol?
The canonical SMILES for (3S,7R)-4-benzyl-3-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,9-dioxa-4-azaspiro[4.5]decan-7-ol is COc1ccccc1[C@@]1(O)COCC2(C1)OC[C@H](c1ccc(F)cc1)N2Cc1ccccc1.
What is the InChIKey of (3S,7R)-4-benzyl-3-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,9-dioxa-4-azaspiro[4.5]decan-7-ol?
The InChIKey is DUEUDSXOLKSINK-MFHGLKJTSA-N. The full InChI is InChI=1S/C27H28FNO4/c1-31-25-10-6-5-9-23(25)26(30)17-27(19-32-18-26)29(15-20-7-3-2-4-8-20)24(16-33-27)21-11-13-22(28)14-12-21/h2-14,24,30H,15-19H2,1H3/t24-,26+,27?/m1/s1.
What are the key properties of (3S,7R)-4-benzyl-3-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,9-dioxa-4-azaspiro[4.5]decan-7-ol?
(3S,7R)-4-benzyl-3-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,9-dioxa-4-azaspiro[4.5]decan-7-ol has a molecular weight of 449.52 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-4-benzyl-3-(4-fluorophenyl)-7-(2-methoxyphenyl)-1,9-dioxa-4-azaspiro[4.5]decan-7-ol is sourced from PubChem (CID 70301493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).