(1S)-7-hydroxy-3-(hydroxymethyl)-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;bis((1S)-3-(hydroxymethyl)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide);(1S)-3-(hydroxymethyl)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;(1S)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione

C126H124F9N13O22 — CID 160650526

About (1S)-7-hydroxy-3-(hydroxymethyl)-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;bis((1S)-3-(hydroxymethyl)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide);(1S)-3-(hydroxymethyl)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;(1S)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione

(1S)-7-hydroxy-3-(hydroxymethyl)-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;bis((1S)-3-(hydroxymethyl)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide);(1S)-3-(hydroxymethyl)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;(1S)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione (PubChem CID 160650526) has the molecular formula C126H124F9N13O22 and a molecular weight of 2343.43 g/mol. Its IUPAC name is (1S)-7-hydroxy-3-(hydroxymethyl)-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;bis((1S)-3-(hydroxymethyl)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide);(1S)-3-(hydroxymethyl)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;(1S)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione.

Molecular Properties

• Compound Name: (1S)-7-hydroxy-3-(hydroxymethyl)-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;bis((1S)-3-(hydroxymethyl)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide);(1S)-3-(hydroxymethyl)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;(1S)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione
• PubChem CID: 160650526
• Molecular Formula: C126H124F9N13O22
• Molecular Weight: 2343.43 g/mol
• Exact Mass: 2341.88
• IUPAC Name: (1S)-7-hydroxy-3-(hydroxymethyl)-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;bis((1S)-3-(hydroxymethyl)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide);(1S)-3-(hydroxymethyl)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;(1S)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione
• SMILES: O=C(NCc1c(F)cc(F)cc1F)c1c2n3c(c(O)c1=O)C(=O)N1CCCC[C@]3(CC2CO)C1.O=C(NCc1c(F)cc(F)cc1F)c1c2n3c(c(OCc4ccccc4)c1=O)C(=O)N1CCCC[C@]3(CC2CO)C1.O=C(NCc1c(F)cc(F)cc1F)c1c2n3c(c(OCc4ccccc4)c1=O)C(=O)N1CCCC[C@]3(CC2CO)C1.O=C1c2c(OCc3ccccc3)c(=O)cc3n2[C@@]2(CCCCN1C2)CC3.O=C1c2c(OCc3ccccc3)c(=O)cc3n2[C@@]2(CCCCN1C2)CC3CO
• InChI: InChI=1S/2C30H28F3N3O5.C23H22F3N3O5.C22H24N2O4.C21H22N2O3/c2*31-19-10-21(32)20(22(33)11-19)13-34-28(39)23-24-18(14-37)12-30-8-4-5-9-35(16-30)29(40)25(36(24)30)27(26(23)38)41-15-17-6-2-1-3-7-17;24-12-5-14(25)13(15(26)6-12)8-27-21(33)16-17-11(9-30)7-23-3-1-2-4-28(10-23)22(34)18(29(17)23)20(32)19(16)31;25-12-16-11-22-8-4-5-9-23(14-22)21(27)19-20(18(26)10-17(16)24(19)22)28-13-15-6-2-1-3-7-15;24-17-12-16-8-10-21-9-4-5-11-22(14-21)20(25)18(23(16)21)19(17)26-13-15-6-2-1-3-7-15/h2*1-3,6-7,10-11,18,37H,4-5,8-9,12-16H2,(H,34,39);5-6,11,30,32H,1-4,7-10H2,(H,27,33);1-3,6-7,10,16,25H,4-5,8-9,11-14H2;1-3,6-7,12H,4-5,8-11,13-14H2/t2*18?,30-;11?,23-;16?,22-;21-/m00000/s1
• InChIKey: RKIXGORPKDMQLK-PVAVFLJMSA-N
• XLogP: 13.84
• TPSA: 436.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2343.43
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (1S)-7-hydroxy-3-(hydroxymethyl)-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;bis((1S)-3-(hydroxymethyl)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide);(1S)-3-(hydroxymethyl)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;(1S)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione?

The IUPAC name of (1S)-7-hydroxy-3-(hydroxymethyl)-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;bis((1S)-3-(hydroxymethyl)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide);(1S)-3-(hydroxymethyl)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;(1S)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione (CID 160650526) is (1S)-7-hydroxy-3-(hydroxymethyl)-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;bis((1S)-3-(hydroxymethyl)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide);(1S)-3-(hydroxymethyl)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;(1S)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione.

What is the SMILES notation for (1S)-7-hydroxy-3-(hydroxymethyl)-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;bis((1S)-3-(hydroxymethyl)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide);(1S)-3-(hydroxymethyl)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;(1S)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione?

The canonical SMILES for (1S)-7-hydroxy-3-(hydroxymethyl)-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;bis((1S)-3-(hydroxymethyl)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide);(1S)-3-(hydroxymethyl)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;(1S)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione is O=C(NCc1c(F)cc(F)cc1F)c1c2n3c(c(O)c1=O)C(=O)N1CCCC[C@]3(CC2CO)C1.O=C(NCc1c(F)cc(F)cc1F)c1c2n3c(c(OCc4ccccc4)c1=O)C(=O)N1CCCC[C@]3(CC2CO)C1.O=C(NCc1c(F)cc(F)cc1F)c1c2n3c(c(OCc4ccccc4)c1=O)C(=O)N1CCCC[C@]3(CC2CO)C1.O=C1c2c(OCc3ccccc3)c(=O)cc3n2[C@@]2(CCCCN1C2)CC3.O=C1c2c(OCc3ccccc3)c(=O)cc3n2[C@@]2(CCCCN1C2)CC3CO.

What is the InChIKey of (1S)-7-hydroxy-3-(hydroxymethyl)-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;bis((1S)-3-(hydroxymethyl)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide);(1S)-3-(hydroxymethyl)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;(1S)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione?

The InChIKey is RKIXGORPKDMQLK-PVAVFLJMSA-N. The full InChI is InChI=1S/2C30H28F3N3O5.C23H22F3N3O5.C22H24N2O4.C21H22N2O3/c2*31-19-10-21(32)20(22(33)11-19)13-34-28(39)23-24-18(14-37)12-30-8-4-5-9-35(16-30)29(40)25(36(24)30)27(26(23)38)41-15-17-6-2-1-3-7-17;24-12-5-14(25)13(15(26)6-12)8-27-21(33)16-17-11(9-30)7-23-3-1-2-4-28(10-23)22(34)18(29(17)23)20(32)19(16)31;25-12-16-11-22-8-4-5-9-23(14-22)21(27)19-20(18(26)10-17(16)24(19)22)28-13-15-6-2-1-3-7-15;24-17-12-16-8-10-21-9-4-5-11-22(14-21)20(25)18(23(16)21)19(17)26-13-15-6-2-1-3-7-15/h2*1-3,6-7,10-11,18,37H,4-5,8-9,12-16H2,(H,34,39);5-6,11,30,32H,1-4,7-10H2,(H,27,33);1-3,6-7,10,16,25H,4-5,8-9,11-14H2;1-3,6-7,12H,4-5,8-11,13-14H2/t2*18?,30-;11?,23-;16?,22-;21-/m00000/s1.

What are the key properties of (1S)-7-hydroxy-3-(hydroxymethyl)-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;bis((1S)-3-(hydroxymethyl)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide);(1S)-3-(hydroxymethyl)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;(1S)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione?

(1S)-7-hydroxy-3-(hydroxymethyl)-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;bis((1S)-3-(hydroxymethyl)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide);(1S)-3-(hydroxymethyl)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;(1S)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione has a molecular weight of 2343.43 g/mol, XLogP of 13.84, 25 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-7-hydroxy-3-(hydroxymethyl)-6,9-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide;bis((1S)-3-(hydroxymethyl)-6,9-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-5-carboxamide);(1S)-3-(hydroxymethyl)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione;(1S)-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione is sourced from PubChem (CID 160650526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).