tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

C114H153F4N15O29S — CID 159138080

About tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (PubChem CID 159138080) has the molecular formula C114H153F4N15O29S and a molecular weight of 2305.61 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
• PubChem CID: 159138080
• Molecular Formula: C114H153F4N15O29S
• Molecular Weight: 2305.61 g/mol
• Exact Mass: 2304.06
• IUPAC Name: tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
• SMILES: CCc1cc(F)ccc1CCC(=O)c1nc2n(c(=O)c1O)CCCCC2N(C)C(=O)OC(C)(C)C.CCc1cc(F)ccc1CN.CN(C(=O)CCCC(=O)O)c1cc(F)ccc1CCC(=O)c1nc2n(c(=O)c1O)CCCCC2N(C)C(=O)OC(C)(C)C.COC(=O)CCCC(=O)N(C)c1cc(F)ccc1CCC(=O)c1nc2n(c(=O)c1O)CCCCC2N(C)C(=O)OC(C)(C)C.COC(=O)c1nc2n(c(=O)c1OS(C)(=O)=O)CCCCC2N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H41FN4O8.C30H39FN4O8.C26H34FN3O5.C18H27N3O8S.C9H12FN/c1-31(2,3)44-30(42)35(5)21-10-7-8-17-36-28(21)33-26(27(40)29(36)41)23(37)16-14-19-13-15-20(32)18-22(19)34(4)24(38)11-9-12-25(39)43-6;1-30(2,3)43-29(42)34(5)20-9-6-7-16-35-27(20)32-25(26(40)28(35)41)22(36)15-13-18-12-14-19(31)17-21(18)33(4)23(37)10-8-11-24(38)39;1-6-16-15-18(27)12-10-17(16)11-13-20(31)21-22(32)24(33)30-14-8-7-9-19(23(30)28-21)29(5)25(34)35-26(2,3)4;1-18(2,3)28-17(24)20(4)11-9-7-8-10-21-14(11)19-12(16(23)27-5)13(15(21)22)29-30(6,25)26;1-2-7-5-9(10)4-3-8(7)6-11/h13,15,18,21,40H,7-12,14,16-17H2,1-6H3;12,14,17,20,40H,6-11,13,15-16H2,1-5H3,(H,38,39);10,12,15,19,32H,6-9,11,13-14H2,1-5H3;11H,7-10H2,1-6H3;3-5H,2,6,11H2,1H3
• InChIKey: KHTDDGQBYGXPLB-UHFFFAOYSA-N
• XLogP: 16.38
• TPSA: 569.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2305.61
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?

The IUPAC name of tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (CID 159138080) is tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.

What is the SMILES notation for tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?

The canonical SMILES for tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is CCc1cc(F)ccc1CCC(=O)c1nc2n(c(=O)c1O)CCCCC2N(C)C(=O)OC(C)(C)C.CCc1cc(F)ccc1CN.CN(C(=O)CCCC(=O)O)c1cc(F)ccc1CCC(=O)c1nc2n(c(=O)c1O)CCCCC2N(C)C(=O)OC(C)(C)C.COC(=O)CCCC(=O)N(C)c1cc(F)ccc1CCC(=O)c1nc2n(c(=O)c1O)CCCCC2N(C)C(=O)OC(C)(C)C.COC(=O)c1nc2n(c(=O)c1OS(C)(=O)=O)CCCCC2N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?

The InChIKey is KHTDDGQBYGXPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4O8.C30H39FN4O8.C26H34FN3O5.C18H27N3O8S.C9H12FN/c1-31(2,3)44-30(42)35(5)21-10-7-8-17-36-28(21)33-26(27(40)29(36)41)23(37)16-14-19-13-15-20(32)18-22(19)34(4)24(38)11-9-12-25(39)43-6;1-30(2,3)43-29(42)34(5)20-9-6-7-16-35-27(20)32-25(26(40)28(35)41)22(36)15-13-18-12-14-19(31)17-21(18)33(4)23(37)10-8-11-24(38)39;1-6-16-15-18(27)12-10-17(16)11-13-20(31)21-22(32)24(33)30-14-8-7-9-19(23(30)28-21)29(5)25(34)35-26(2,3)4;1-18(2,3)28-17(24)20(4)11-9-7-8-10-21-14(11)19-12(16(23)27-5)13(15(21)22)29-30(6,25)26;1-2-7-5-9(10)4-3-8(7)6-11/h13,15,18,21,40H,7-12,14,16-17H2,1-6H3;12,14,17,20,40H,6-11,13,15-16H2,1-5H3,(H,38,39);10,12,15,19,32H,6-9,11,13-14H2,1-5H3;11H,7-10H2,1-6H3;3-5H,2,6,11H2,1H3.

What are the key properties of tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?

tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate has a molecular weight of 2305.61 g/mol, XLogP of 16.38, 32 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-(2-ethyl-4-fluorophenyl)propanoyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl]-N-methylcarbamate;(2-ethyl-4-fluorophenyl)methanamine;5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoic acid;methyl 5-[5-fluoro-2-[3-[3-hydroxy-10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-yl]-3-oxopropyl]-N-methylanilino]-5-oxopentanoate;methyl 10-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylsulfonyloxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is sourced from PubChem (CID 159138080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).