3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

C20H27FN4O4 — CID 163122358

IUPAC3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCOCC(=O)N[C@@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3ccc(F)cc3)N2C1
InChIInChI=1S/C20H27FN4O4/c1-29-12-19(27)24-15-8-17-20(28)23-10-16(25(17)11-15)6-7-18(26)22-9-13-2-4-14(21)5-3-13/h2-5,15-17H,6-12H2,1H3,(H,22,26)(H,23,28)(H,24,27)/t15-,16-,17+/m1/s1
InChIKeyBYLLLKKXEBYDKZ-ZACQAIPSSA-N
MW406.46 g/mol
LogP-0.07
Rot. Bonds8

About 3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 163122358) has the molecular formula C20H27FN4O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is 3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID163122358
Molecular FormulaC20H27FN4O4
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Name3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCOCC(=O)N[C@@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3ccc(F)cc3)N2C1
InChIInChI=1S/C20H27FN4O4/c1-29-12-19(27)24-15-8-17-20(28)23-10-16(25(17)11-15)6-7-18(26)22-9-13-2-4-14(21)5-3-13/h2-5,15-17H,6-12H2,1H3,(H,22,26)(H,23,28)(H,24,27)/t15-,16-,17+/m1/s1
InChIKeyBYLLLKKXEBYDKZ-ZACQAIPSSA-N
XLogP-0.07
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide with MolForge

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Related Compounds

3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 26762274
3-[(4R,7S,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
CID 25339157
3-[7-[(4-fluorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 75111454
N-[(4R,7S,8aS)-4-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
CID 25339129
N-[4-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]benzamide
CID 74443286
3-[(4R,7S,8aS)-1-oxo-7-(pyridin-2-ylmethylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 45360649
3-[(4R,7R,8aR)-7-[(1-methylindol-3-yl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 162908682
3-[(4S,7S,8aR)-7-(2-morpholin-4-ylethylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 163122138
3-[(4R,7R,8aS)-7-(methanesulfonamido)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-benzylpropanamide
CID 163183283
3-[(4R,7R,8aR)-7-(benzylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-cyclopropylpropanamide
CID 163181874
N-benzyl-3-[7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide
CID 75111459
(4S,7S,8aR)-7-[(4-fluorophenyl)methylamino]-4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 162801902

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 163122358) is 3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide is COCC(=O)N[C@@H]1C[C@H]2C(=O)NC[C@@H](CCC(=O)NCc3ccc(F)cc3)N2C1.
What is the InChIKey of 3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is BYLLLKKXEBYDKZ-ZACQAIPSSA-N. The full InChI is InChI=1S/C20H27FN4O4/c1-29-12-19(27)24-15-8-17-20(28)23-10-16(25(17)11-15)6-7-18(26)22-9-13-2-4-14(21)5-3-13/h2-5,15-17H,6-12H2,1H3,(H,22,26)(H,23,28)(H,24,27)/t15-,16-,17+/m1/s1.
What are the key properties of 3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide?
3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 406.46 g/mol, XLogP of -0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7R,8aS)-7-[(2-methoxyacetyl)amino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 163122358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).