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

C24H25F6N3O7 — CID 155850213

IUPAC4-phenyl-8-(pyridin-4-ylmethyl)-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(Cc3ccncc3)C2)CN1c1ccccc1
InChIInChI=1S/C20H23N3O3.2C2HF3O2/c24-19-13-26-20(15-23(19)18-4-2-1-3-5-18)14-22(10-11-25-16-20)12-17-6-8-21-9-7-17;2*3-2(4,5)1(6)7/h1-9H,10-16H2;2*(H,6,7)
InChIKeyHJXYPOBKMZBCKJ-UHFFFAOYSA-N
MW581.47 g/mol
LogP2.98
Rot. Bonds3

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

4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155850213) has the molecular formula C24H25F6N3O7 and a molecular weight of 581.47 g/mol. Its IUPAC name is 4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155850213
Molecular FormulaC24H25F6N3O7
Molecular Weight581.47 g/mol
Exact Mass581.16
IUPAC Name4-phenyl-8-(pyridin-4-ylmethyl)-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(Cc3ccncc3)C2)CN1c1ccccc1
InChIInChI=1S/C20H23N3O3.2C2HF3O2/c24-19-13-26-20(15-23(19)18-4-2-1-3-5-18)14-22(10-11-25-16-20)12-17-6-8-21-9-7-17;2*3-2(4,5)1(6)7/h1-9H,10-16H2;2*(H,6,7)
InChIKeyHJXYPOBKMZBCKJ-UHFFFAOYSA-N
XLogP2.98
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-fluorophenyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131659019
(6S)-8-[(4-fluorophenyl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374532
(6R)-8-[(4-fluorophenyl)methyl]-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374531
4-(pyridin-2-ylmethyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155863295
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
4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131659682
(6S)-4-phenyl-8-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374524
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
4-(4-fluorophenyl)-8-[(1-methylimidazol-2-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 155841326
(6R)-4-(5-methylthiophen-2-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374729
(6R)-8-(oxan-4-ylmethyl)-4-phenyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374541
4-phenyl-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744188

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-phenyl-8-(pyridin-4-ylmethyl)-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(Cc3ccncc3)C2)CN1c1ccccc1.
What is the InChIKey of 4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HJXYPOBKMZBCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3.2C2HF3O2/c24-19-13-26-20(15-23(19)18-4-2-1-3-5-18)14-22(10-11-25-16-20)12-17-6-8-21-9-7-17;2*3-2(4,5)1(6)7/h1-9H,10-16H2;2*(H,6,7).
What are the key properties of 4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)?
4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 581.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155850213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).