(5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide

C27H33FN4O3 — CID 71053517

IUPAC(5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide
SMILESCCC(C)[C@H]1C(=O)N(Cc2ccccc2)C[C@H]2C1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H33FN4O3/c1-4-18(2)24-25-22(16-31(26(24)34)15-20-8-6-5-7-9-20)32(30(3)17-23(25)33)27(35)29-14-19-10-12-21(28)13-11-19/h5-13,18,22,24-25H,4,14-17H2,1-3H3,(H,29,35)/t18?,22-,24+,25?/m0/s1
InChIKeyFILMJZKYQTUELO-XOFKQJQBSA-N
MW480.58 g/mol
LogP3.46
Rot. Bonds6

About (5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide

(5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide (PubChem CID 71053517) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is (5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide.

Molecular Properties

Compound Name(5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide
PubChem CID71053517
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name(5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide
SMILESCCC(C)[C@H]1C(=O)N(Cc2ccccc2)C[C@H]2C1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H33FN4O3/c1-4-18(2)24-25-22(16-31(26(24)34)15-20-8-6-5-7-9-20)32(30(3)17-23(25)33)27(35)29-14-19-10-12-21(28)13-11-19/h5-13,18,22,24-25H,4,14-17H2,1-3H3,(H,29,35)/t18?,22-,24+,25?/m0/s1
InChIKeyFILMJZKYQTUELO-XOFKQJQBSA-N
XLogP3.46
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide with MolForge

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Related Compounds

(6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71218707
(6S)-N,8-bis[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145404
2-[(6S,9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888638
3-[(9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 142956385
3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58888635
(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889790
(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888386
(6S,9aS)-N-benzyl-8-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888255
(5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide
CID 71053433
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888405
(6S,9aS)-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889919
(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888076

Frequently Asked Questions

What is the IUPAC name of (5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide?
The IUPAC name of (5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide (CID 71053517) is (5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide.
What is the SMILES notation for (5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide?
The canonical SMILES for (5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide is CCC(C)[C@H]1C(=O)N(Cc2ccccc2)C[C@H]2C1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1.
What is the InChIKey of (5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide?
The InChIKey is FILMJZKYQTUELO-XOFKQJQBSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-4-18(2)24-25-22(16-31(26(24)34)15-20-8-6-5-7-9-20)32(30(3)17-23(25)33)27(35)29-14-19-10-12-21(28)13-11-19/h5-13,18,22,24-25H,4,14-17H2,1-3H3,(H,29,35)/t18?,22-,24+,25?/m0/s1.
What are the key properties of (5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide?
(5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide has a molecular weight of 480.58 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide is sourced from PubChem (CID 71053517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).