(3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

C25H28FN3O4 — CID 23747875

IUPAC(3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H](c3ccc(O)cc3)N2C1=O
InChIInChI=1S/C25H28FN3O4/c1-14(2)11-20-25(33)29-21(24(32)28-20)12-19(22(29)16-5-9-18(30)10-6-16)23(31)27-13-15-3-7-17(26)8-4-15/h3-10,14,19-22,30H,11-13H2,1-2H3,(H,27,31)(H,28,32)/t19-,20+,21-,22-/m1/s1
InChIKeyTUWCNJQWDGGLLC-CIAFKFPVSA-N
MW453.51 g/mol
LogP2.65
Rot. Bonds6

About (3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide

(3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (PubChem CID 23747875) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is (3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
PubChem CID23747875
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name(3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
SMILESCC(C)C[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H](c3ccc(O)cc3)N2C1=O
InChIInChI=1S/C25H28FN3O4/c1-14(2)11-20-25(33)29-21(24(32)28-20)12-19(22(29)16-5-9-18(30)10-6-16)23(31)27-13-15-3-7-17(26)8-4-15/h3-10,14,19-22,30H,11-13H2,1-2H3,(H,27,31)(H,28,32)/t19-,20+,21-,22-/m1/s1
InChIKeyTUWCNJQWDGGLLC-CIAFKFPVSA-N
XLogP2.65
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of (3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide (CID 23747875) is (3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for (3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for (3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is CC(C)C[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H](c3ccc(O)cc3)N2C1=O.
What is the InChIKey of (3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
The InChIKey is TUWCNJQWDGGLLC-CIAFKFPVSA-N. The full InChI is InChI=1S/C25H28FN3O4/c1-14(2)11-20-25(33)29-21(24(32)28-20)12-19(22(29)16-5-9-18(30)10-6-16)23(31)27-13-15-3-7-17(26)8-4-15/h3-10,14,19-22,30H,11-13H2,1-2H3,(H,27,31)(H,28,32)/t19-,20+,21-,22-/m1/s1.
What are the key properties of (3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide?
(3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,8aR)-N-[(4-fluorophenyl)methyl]-6-(4-hydroxyphenyl)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 23747875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).