(5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C24H31F7N2O6 — CID 155846902

IUPAC(5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccccc1CN1CC[C@]2(CCC[C@@H](CN3CCOCC3)O2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29FN2O2.2C2HF3O2/c21-19-6-2-1-4-17(19)14-23-9-8-20(16-23)7-3-5-18(25-20)15-22-10-12-24-13-11-22;2*3-2(4,5)1(6)7/h1-2,4,6,18H,3,5,7-16H2;2*(H,6,7)/t18-,20+;;/m0../s1
InChIKeyWJHDCSGVLBINME-DJFAPTBBSA-N
MW576.51 g/mol
LogP3.94
Rot. Bonds4

About (5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

(5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155846902) has the molecular formula C24H31F7N2O6 and a molecular weight of 576.51 g/mol. Its IUPAC name is (5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155846902
Molecular FormulaC24H31F7N2O6
Molecular Weight576.51 g/mol
Exact Mass576.21
IUPAC Name(5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccccc1CN1CC[C@]2(CCC[C@@H](CN3CCOCC3)O2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29FN2O2.2C2HF3O2/c21-19-6-2-1-4-17(19)14-23-9-8-20(16-23)7-3-5-18(25-20)15-22-10-12-24-13-11-22;2*3-2(4,5)1(6)7/h1-2,4,6,18H,3,5,7-16H2;2*(H,6,7)/t18-,20+;;/m0../s1
InChIKeyWJHDCSGVLBINME-DJFAPTBBSA-N
XLogP3.94
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.51
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(5R,7S)-2-[(3-methylthiophen-2-yl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155846226
2-(furan-2-yl)-1-[(5R,7R)-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155832912
(5R,7S)-2-[(3,4-difluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane
CID 155876672
(5R,7S)-7-[(4-methylpiperazin-1-yl)methyl]-2-(2-phenylethyl)-6-oxa-2-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155830178
(5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155830484
(5R,7R)-2-methylsulfonyl-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155830110
7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171705449
N-[[(5R,7R)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155838049
2-(morpholin-4-ylmethyl)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155838090
7-[(4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829298
7-benzyl-2-(1,2,4-triazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155826406
9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849125

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155846902) is (5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Fc1ccccc1CN1CC[C@]2(CCC[C@@H](CN3CCOCC3)O2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WJHDCSGVLBINME-DJFAPTBBSA-N. The full InChI is InChI=1S/C20H29FN2O2.2C2HF3O2/c21-19-6-2-1-4-17(19)14-23-9-8-20(16-23)7-3-5-18(25-20)15-22-10-12-24-13-11-22;2*3-2(4,5)1(6)7/h1-2,4,6,18H,3,5,7-16H2;2*(H,6,7)/t18-,20+;;/m0../s1.
What are the key properties of (5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
(5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 576.51 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-2-[(2-fluorophenyl)methyl]-7-(morpholin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).