6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide;6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C91H110F4N14O17S — CID 160620043

IUPAC6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide;6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n3c2CCCC3)ccc1F.Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n3c2CN(C(=O)OC(C)(C)C)CC3)ccc1F.Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n3c2CN(S(C)(=O)=O)CC3)ccc1F.Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n3c2COCC3)ccc1F
InChIInChI=1S/C26H33FN4O5.C22H27FN4O5S.C22H26FN3O3.C21H24FN3O4/c1-15-12-16(8-9-18(15)27)28-22(33)17-13-19(21(32)23(34)29-25(2,3)4)31-11-10-30(14-20(17)31)24(35)36-26(5,6)7;1-13-10-14(6-7-16(13)23)24-20(29)15-11-17(19(28)21(30)25-22(2,3)4)27-9-8-26(12-18(15)27)33(5,31)32;1-13-11-14(8-9-16(13)23)24-20(28)15-12-18(26-10-6-5-7-17(15)26)19(27)21(29)25-22(2,3)4;1-12-9-13(5-6-15(12)22)23-19(27)14-10-16(25-7-8-29-11-17(14)25)18(26)20(28)24-21(2,3)4/h8-9,12-13H,10-11,14H2,1-7H3,(H,28,33)(H,29,34);6-7,10-11H,8-9,12H2,1-5H3,(H,24,29)(H,25,30);8-9,11-12H,5-7,10H2,1-4H3,(H,24,28)(H,25,29);5-6,9-10H,7-8,11H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyRGOYNXXVYBJQIX-UHFFFAOYSA-N
MW1780.02 g/mol
LogP12.53
Rot. Bonds17

About 6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide;6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide;6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 160620043) has the molecular formula C91H110F4N14O17S and a molecular weight of 1780.02 g/mol. Its IUPAC name is 6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide;6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Name6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide;6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID160620043
Molecular FormulaC91H110F4N14O17S
Molecular Weight1780.02 g/mol
Exact Mass1778.78
IUPAC Name6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide;6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n3c2CCCC3)ccc1F.Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n3c2CN(C(=O)OC(C)(C)C)CC3)ccc1F.Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n3c2CN(S(C)(=O)=O)CC3)ccc1F.Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n3c2COCC3)ccc1F
InChIInChI=1S/C26H33FN4O5.C22H27FN4O5S.C22H26FN3O3.C21H24FN3O4/c1-15-12-16(8-9-18(15)27)28-22(33)17-13-19(21(32)23(34)29-25(2,3)4)31-11-10-30(14-20(17)31)24(35)36-26(5,6)7;1-13-10-14(6-7-16(13)23)24-20(29)15-11-17(19(28)21(30)25-22(2,3)4)27-9-8-26(12-18(15)27)33(5,31)32;1-13-11-14(8-9-16(13)23)24-20(28)15-12-18(26-10-6-5-7-17(15)26)19(27)21(29)25-22(2,3)4;1-12-9-13(5-6-15(12)22)23-19(27)14-10-16(25-7-8-29-11-17(14)25)18(26)20(28)24-21(2,3)4/h8-9,12-13H,10-11,14H2,1-7H3,(H,28,33)(H,29,34);6-7,10-11H,8-9,12H2,1-5H3,(H,24,29)(H,25,30);8-9,11-12H,5-7,10H2,1-4H3,(H,24,28)(H,25,29);5-6,9-10H,7-8,11H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyRGOYNXXVYBJQIX-UHFFFAOYSA-N
XLogP12.53
TPSA396.95 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001780.02
LogP ≤ 512.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide;6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

6-[2-(tert-butylamino)-2-oxoacetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid;2-O-tert-butyl 8-O-methyl 6-[2-(tert-butylamino)-2-oxoacetyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate;2-O-tert-butyl 8-O-methyl 6-(2-ethoxy-2-oxoacetyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate;4-fluoro-3-methylaniline;2-[8-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-2-oxoacetic acid;2-methylpropan-2-amine
CID 157383786
6-[2-(tert-butylamino)-2-oxoacetyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylic acid;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;2-O-tert-butyl 8-O-methyl 6-[2-(tert-butylamino)-2-oxoacetyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate;4-fluoro-3-methylaniline;2-[8-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-2-oxoacetic acid;2-methylpropan-2-amine
CID 161477653

Frequently Asked Questions

What is the IUPAC name of 6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide;6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of 6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide;6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 160620043) is 6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide;6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for 6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide;6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for 6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide;6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n3c2CCCC3)ccc1F.Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n3c2CN(C(=O)OC(C)(C)C)CC3)ccc1F.Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n3c2CN(S(C)(=O)=O)CC3)ccc1F.Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)n3c2COCC3)ccc1F.
What is the InChIKey of 6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide;6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is RGOYNXXVYBJQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O5.C22H27FN4O5S.C22H26FN3O3.C21H24FN3O4/c1-15-12-16(8-9-18(15)27)28-22(33)17-13-19(21(32)23(34)29-25(2,3)4)31-11-10-30(14-20(17)31)24(35)36-26(5,6)7;1-13-10-14(6-7-16(13)23)24-20(29)15-11-17(19(28)21(30)25-22(2,3)4)27-9-8-26(12-18(15)27)33(5,31)32;1-13-11-14(8-9-16(13)23)24-20(28)15-12-18(26-10-6-5-7-17(15)26)19(27)21(29)25-22(2,3)4;1-12-9-13(5-6-15(12)22)23-19(27)14-10-16(25-7-8-29-11-17(14)25)18(26)20(28)24-21(2,3)4/h8-9,12-13H,10-11,14H2,1-7H3,(H,28,33)(H,29,34);6-7,10-11H,8-9,12H2,1-5H3,(H,24,29)(H,25,30);8-9,11-12H,5-7,10H2,1-4H3,(H,24,28)(H,25,29);5-6,9-10H,7-8,11H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of 6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide;6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide;6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 1780.02 g/mol, XLogP of 12.53, 17 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide;6-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methylsulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide;3-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide;tert-butyl 6-[2-(tert-butylamino)-2-oxoacetyl]-8-[(4-fluoro-3-methylphenyl)carbamoyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 160620043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).