8-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C23H29F7N2O6 — CID 118746583

IUPAC8-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(CN2CCOC3(COCCN(CC4CC4)C3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O2.2C2HF3O2/c20-18-3-1-2-17(10-18)12-22-7-9-24-19(14-22)13-21(6-8-23-15-19)11-16-4-5-16;2*3-2(4,5)1(6)7/h1-3,10,16H,4-9,11-15H2;2*(H,6,7)
InChIKeySGMWOEQSKVOLKB-UHFFFAOYSA-N
MW562.48 g/mol
LogP3.41
Rot. Bonds4

About 8-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

8-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746583) has the molecular formula C23H29F7N2O6 and a molecular weight of 562.48 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746583
Molecular FormulaC23H29F7N2O6
Molecular Weight562.48 g/mol
Exact Mass562.19
IUPAC Name8-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(CN2CCOC3(COCCN(CC4CC4)C3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O2.2C2HF3O2/c20-18-3-1-2-17(10-18)12-22-7-9-24-19(14-22)13-21(6-8-23-15-19)11-16-4-5-16;2*3-2(4,5)1(6)7/h1-3,10,16H,4-9,11-15H2;2*(H,6,7)
InChIKeySGMWOEQSKVOLKB-UHFFFAOYSA-N
XLogP3.41
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(Cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 118746584
7,13-Bis[(3,4-difluorophenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadecane;bis(2,2,2-trifluoroacetic acid)
CID 44176368
4-[(4-Fluorophenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 118743605
2-[(3-Fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118745929
8-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746816
10-[(3-Fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746843
(5aR,9aS)-8-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 127022559
4-[(4-Fluorophenyl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131641424
4-[(4-Fluorophenyl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131642635
N-[[1-[(3-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine;2,2,2-trifluoroacetic acid
CID 134364404
3-Benzyl-1-ethyl-3-methyl-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate
CID 10497698
3-Benzyl-1-ethyl-3-methoxy-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate
CID 10522581

Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 118746583) is 8-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is Fc1cccc(CN2CCOC3(COCCN(CC4CC4)C3)C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SGMWOEQSKVOLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2.2C2HF3O2/c20-18-3-1-2-17(10-18)12-22-7-9-24-19(14-22)13-21(6-8-23-15-19)11-16-4-5-16;2*3-2(4,5)1(6)7/h1-3,10,16H,4-9,11-15H2;2*(H,6,7).
What are the key properties of 8-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
8-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 562.48 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-4-[(3-fluorophenyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).