[(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate

C25H23F2N3O4 — CID 122532464

IUPAC[(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate
SMILESCCCN1C[C@H](C(c2cccc(F)c2)c2cccc(F)c2)n2ncc(=O)c(OC(C)=O)c2C1=O
InChIInChI=1S/C25H23F2N3O4/c1-3-10-29-14-20(30-23(25(29)33)24(34-15(2)31)21(32)13-28-30)22(16-6-4-8-18(26)11-16)17-7-5-9-19(27)12-17/h4-9,11-13,20,22H,3,10,14H2,1-2H3/t20-/m1/s1
InChIKeyVYFVPQPNYBBTOF-HXUWFJFHSA-N
MW467.47 g/mol
LogP3.69
Rot. Bonds6

About [(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate

[(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate (PubChem CID 122532464) has the molecular formula C25H23F2N3O4 and a molecular weight of 467.47 g/mol. Its IUPAC name is [(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate.

Molecular Properties

Compound Name[(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate
PubChem CID122532464
Molecular FormulaC25H23F2N3O4
Molecular Weight467.47 g/mol
Exact Mass467.17
IUPAC Name[(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate
SMILESCCCN1C[C@H](C(c2cccc(F)c2)c2cccc(F)c2)n2ncc(=O)c(OC(C)=O)c2C1=O
InChIInChI=1S/C25H23F2N3O4/c1-3-10-29-14-20(30-23(25(29)33)24(34-15(2)31)21(32)13-28-30)22(16-6-4-8-18(26)11-16)17-7-5-9-19(27)12-17/h4-9,11-13,20,22H,3,10,14H2,1-2H3/t20-/m1/s1
InChIKeyVYFVPQPNYBBTOF-HXUWFJFHSA-N
XLogP3.69
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3R)-2-[bis(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] acetate
CID 134282062
[3,5-dioxo-6-propyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate
CID 122532448
[8-[[3-[[8-[[4-chloro-3-[[8-[(3-chlorophenyl)-(4-fluorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]phenyl]-(3-chlorophenyl)methyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxy]-5-fluorophenyl]-(3-fluorophenyl)methyl]-3,5-dioxo-6-propan-2-yl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate
CID 146186984
8-benzhydryl-4-hydroxy-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[bis(3-methylphenyl)methyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[(3-chlorophenyl)-(3-methylphenyl)methyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;6-ethyl-4-hydroxy-8-[(3-methylphenyl)-phenylmethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;4-hydroxy-6-methyl-8-[(4-methylphenyl)-phenylmethyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 161361663
[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] acetate
CID 155434224
8-[bis(3-fluorophenyl)methyl]-6-butyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;4-ethoxy-6-ethyl-8-[(3-fluorophenyl)-(3-methylphenyl)methyl]-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;[6-ethyl-8-[(3-fluorophenyl)-(3-methylphenyl)methyl]-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl (2-methyl-4-nitrophenyl) carbonate;8-[(3-fluorophenyl)-(3-methylphenyl)methyl]-4-hydroxy-6-(2-methylpropyl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 158850686
8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 138525239
(8S)-8-[(R)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
CID 137174664
[(8S)-8-[(E)-1-(3-fluorophenyl)-2-methylbut-2-enyl]-6-methyl-3,5-dioxo-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl]oxymethyl N-(2-morpholin-4-ylethyl)carbamate
CID 156512391
[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 2-methylpropanoate
CID 155434138
4-hydroxy-8-[(S)-(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 156512408
4-hydroxy-8-[(3-methoxyphenyl)-phenylmethyl]-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione;methane
CID 160650524

Frequently Asked Questions

What is the IUPAC name of [(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate?
The IUPAC name of [(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate (CID 122532464) is [(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate.
What is the SMILES notation for [(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate?
The canonical SMILES for [(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate is CCCN1C[C@H](C(c2cccc(F)c2)c2cccc(F)c2)n2ncc(=O)c(OC(C)=O)c2C1=O.
What is the InChIKey of [(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate?
The InChIKey is VYFVPQPNYBBTOF-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H23F2N3O4/c1-3-10-29-14-20(30-23(25(29)33)24(34-15(2)31)21(32)13-28-30)22(16-6-4-8-18(26)11-16)17-7-5-9-19(27)12-17/h4-9,11-13,20,22H,3,10,14H2,1-2H3/t20-/m1/s1.
What are the key properties of [(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate?
[(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate has a molecular weight of 467.47 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-[bis(3-fluorophenyl)methyl]-3,5-dioxo-6-propyl-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate is sourced from PubChem (CID 122532464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).