8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)

C23H29F6N3O8 — CID 155854448

IUPAC8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC2(COCCN(CC3CCOCC3)C2)CN1c1cccnc1
InChIInChI=1S/C19H27N3O4.2C2HF3O2/c23-18-12-26-19(14-22(18)17-2-1-5-20-10-17)13-21(6-9-25-15-19)11-16-3-7-24-8-4-16;2*3-2(4,5)1(6)7/h1-2,5,10,16H,3-4,6-9,11-15H2;2*(H,6,7)
InChIKeyLZOAQLMOOYCBLC-UHFFFAOYSA-N
MW589.49 g/mol
LogP2.21
Rot. Bonds3

About 8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)

8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854448) has the molecular formula C23H29F6N3O8 and a molecular weight of 589.49 g/mol. Its IUPAC name is 8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155854448
Molecular FormulaC23H29F6N3O8
Molecular Weight589.49 g/mol
Exact Mass589.19
IUPAC Name8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC2(COCCN(CC3CCOCC3)C2)CN1c1cccnc1
InChIInChI=1S/C19H27N3O4.2C2HF3O2/c23-18-12-26-19(14-22(18)17-2-1-5-20-10-17)13-21(6-9-25-15-19)11-16-3-7-24-8-4-16;2*3-2(4,5)1(6)7/h1-2,5,10,16H,3-4,6-9,11-15H2;2*(H,6,7)
InChIKeyLZOAQLMOOYCBLC-UHFFFAOYSA-N
XLogP2.21
TPSA138.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(6R)-8-(oxan-4-ylmethyl)-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374541
4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155850213
9-cyclopropylsulfonyl-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743823
4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 171696100
9-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155841188
(6S)-8-[(5-methylfuran-2-yl)methyl]-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374598
8-(cyclopropylmethyl)-4-(furan-3-yl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131644336
(6R)-4-(cyclopropylmethyl)-8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373124
4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 171696964
8-[2-(dimethylamino)acetyl]-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 134077933
[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone
CID 134072870
8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900

Frequently Asked Questions

What is the IUPAC name of 8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) (CID 155854448) is 8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC2(COCCN(CC3CCOCC3)C2)CN1c1cccnc1.
What is the InChIKey of 8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LZOAQLMOOYCBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4.2C2HF3O2/c23-18-12-26-19(14-22(18)17-2-1-5-20-10-17)13-21(6-9-25-15-19)11-16-3-7-24-8-4-16;2*3-2(4,5)1(6)7/h1-2,5,10,16H,3-4,6-9,11-15H2;2*(H,6,7).
What are the key properties of 8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)?
8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 589.49 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxan-4-ylmethyl)-4-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).