8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione

C22H20ClN3O3 — CID 138525239

IUPAC8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
SMILESCCN1CC([C@H](c2ccccc2)c2cccc(Cl)c2)n2ncc(=O)c(O)c2C1=O
InChIInChI=1S/C22H20ClN3O3/c1-2-25-13-17(26-20(22(25)29)21(28)18(27)12-24-26)19(14-7-4-3-5-8-14)15-9-6-10-16(23)11-15/h3-12,17,19,28H,2,13H2,1H3/t17?,19-/m1/s1
InChIKeyHKBFPDDNKUZQSW-WHCXFUJUSA-N
MW409.87 g/mol
LogP3.45
Rot. Bonds4

About 8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione

8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (PubChem CID 138525239) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione.

Molecular Properties

Compound Name8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
PubChem CID138525239
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
SMILESCCN1CC([C@H](c2ccccc2)c2cccc(Cl)c2)n2ncc(=O)c(O)c2C1=O
InChIInChI=1S/C22H20ClN3O3/c1-2-25-13-17(26-20(22(25)29)21(28)18(27)12-24-26)19(14-7-4-3-5-8-14)15-9-6-10-16(23)11-15/h3-12,17,19,28H,2,13H2,1H3/t17?,19-/m1/s1
InChIKeyHKBFPDDNKUZQSW-WHCXFUJUSA-N
XLogP3.45
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
8-[bis(3-chlorophenyl)methyl]-13-hydroxy-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
CID 137174643
8-[(3-chlorophenyl)-(3-methylphenyl)methyl]-6-ethyl-3,4-dihydroxy-7,8-dihydro-3H-pyrazino[1,2-b]pyridazin-5-one
CID 154977705
(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
(3E)-5-[bis(3-chlorophenyl)methyl]-3-(1-hydroxy-2-oxopropylidene)-1-methyl-4-(methylideneamino)piperazin-2-one
CID 156512363
(8S)-8-[(4-fluorophenyl)-(4-methylphenyl)methyl]-13-hydroxy-12-oxo-3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraene-5-carbonitrile
CID 159749508
6-benzyl-4-hydroxy-8-(1-methylindazol-3-yl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 177223473
(2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134282034
(8S)-8-(7,12-dichloro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-4-hydroxy-6-methyl-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532591
(2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134281983
4-hydroxy-6-(2-hydroxyethyl)-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 172970812
(3aR,6aS)-5-benzyl-N-[1-(3-chlorophenyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146148236

Frequently Asked Questions

What is the IUPAC name of 8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
The IUPAC name of 8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione (CID 138525239) is 8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione.
What is the SMILES notation for 8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
The canonical SMILES for 8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is CCN1CC([C@H](c2ccccc2)c2cccc(Cl)c2)n2ncc(=O)c(O)c2C1=O.
What is the InChIKey of 8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
The InChIKey is HKBFPDDNKUZQSW-WHCXFUJUSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-2-25-13-17(26-20(22(25)29)21(28)18(27)12-24-26)19(14-7-4-3-5-8-14)15-9-6-10-16(23)11-15/h3-12,17,19,28H,2,13H2,1H3/t17?,19-/m1/s1.
What are the key properties of 8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione?
8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione has a molecular weight of 409.87 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(R)-(3-chlorophenyl)-phenylmethyl]-6-ethyl-4-hydroxy-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione is sourced from PubChem (CID 138525239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).