(4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

C18H25F3N4O5 — CID 155837685

IUPAC(4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCOC2(COCCN(C(=O)c3ccnnc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3.C2HF3O2/c1-13(2)19-6-8-23-16(10-19)11-20(5-7-22-12-16)15(21)14-3-4-17-18-9-14;3-2(4,5)1(6)7/h3-4,9,13H,5-8,10-12H2,1-2H3;(H,6,7)
InChIKeyWNNUNIOZXYGOQE-UHFFFAOYSA-N
MW434.42 g/mol
LogP1.06
Rot. Bonds2

About (4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid

(4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155837685) has the molecular formula C18H25F3N4O5 and a molecular weight of 434.42 g/mol. Its IUPAC name is (4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155837685
Molecular FormulaC18H25F3N4O5
Molecular Weight434.42 g/mol
Exact Mass434.18
IUPAC Name(4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCOC2(COCCN(C(=O)c3ccnnc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O3.C2HF3O2/c1-13(2)19-6-8-23-16(10-19)11-20(5-7-22-12-16)15(21)14-3-4-17-18-9-14;3-2(4,5)1(6)7/h3-4,9,13H,5-8,10-12H2,1-2H3;(H,6,7)
InChIKeyWNNUNIOZXYGOQE-UHFFFAOYSA-N
XLogP1.06
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-4-ylmethanone
CID 131640395
1-[4-(pyridazine-4-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 131663115
N,N-dimethyl-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155847814
1-[(6S)-4-(pyridine-4-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97398463
furan-3-yl-(8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745048
[(6R)-4-methyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]-pyridin-3-ylmethanone
CID 97494589
(8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831962
morpholin-4-yl(pyridazin-4-yl)methanone
CID 115736040
[8-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744600
(9-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827533
(5-methyl-1,2-oxazol-4-yl)-(8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155835494
pyridin-3-yl-(9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155844882

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155837685) is (4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is CC(C)N1CCOC2(COCCN(C(=O)c3ccnnc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WNNUNIOZXYGOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.C2HF3O2/c1-13(2)19-6-8-23-16(10-19)11-20(5-7-22-12-16)15(21)14-3-4-17-18-9-14;3-2(4,5)1(6)7/h3-4,9,13H,5-8,10-12H2,1-2H3;(H,6,7).
What are the key properties of (4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid?
(4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 434.42 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).