CID 159884607

C257H258F15N67O11S — CID 159884607

IUPAC—
SMILESC=C1NC2(CC2)CSc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC2(CCC2)COc2ccc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC2(CCc3ncc(F)cc3C3(CC3)N(C)c3ccn4ncc1c4n3)CC2.C=C1NCC(C)(C)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NCC(F)(F)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NCC(F)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NCC(O)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NCCCc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1OCCOc2ccc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1c2cnn3ccc(nc23)N(C)C2(CC2)c2cc(F)ccc2OCC2CCN12.[2H]C([2H])([2H])N1c2ccn3ncc(c3n2)C(=C)NC2(CC2)COc2ccc(F)cc2C12CC2.[2H]C([2H])([2H])N1c2ccn3ncc(c3n2)C(=C)NC2(CC2)COc2ncc(F)cc2C12CC2
InChIInChI=1S/C23H25FN6O.C23H24FN5O.C22H23FN6.2C22H22FN5O.C21H19F3N6O.C21H20F2N6O.C21H21FN6O2.C21H21FN6O.C21H21FN6S.C20H21FN6.C20H19FN4O2/c1-14-17-11-27-30-7-5-19(28-20(17)30)29-6-4-15-9-23(15,29)18-8-16(24)10-25-21(18)31-13-22(2,3)12-26-14;1-15-17-13-25-29-11-6-20(26-21(17)29)28(2)23(9-10-23)18-12-16(24)4-5-19(18)30-14-22(27-15)7-3-8-22;1-14-16-13-25-29-10-4-19(26-20(16)29)28(2)22(8-9-22)17-11-15(23)12-24-18(17)3-5-21(27-14)6-7-21;1-14-17-12-24-28-10-6-20(25-21(17)28)26(2)22(7-8-22)18-11-15(23)3-4-19(18)29-13-16-5-9-27(14)16;1-14-16-12-24-28-10-5-19(25-20(16)28)27(2)22(8-9-22)17-11-15(23)3-4-18(17)29-13-21(26-14)6-7-21;1-12-15-9-27-30-5-3-17(28-18(15)30)29-4-2-13-7-21(13,29)16-6-14(22)8-25-19(16)31-11-20(23,24)10-26-12;1-12-16-10-26-29-5-3-18(27-19(16)29)28-4-2-13-7-21(13,28)17-6-14(22)8-25-20(17)30-11-15(23)9-24-12;1-12-16-10-25-28-5-3-18(26-19(16)28)27-4-2-13-7-21(13,27)17-6-14(22)8-24-20(17)30-11-15(29)9-23-12;2*1-13-15-11-24-28-8-3-17(25-18(15)28)27(2)21(6-7-21)16-9-14(22)10-23-19(16)29-12-20(26-13)4-5-20;1-13-15-12-24-27-9-5-18(25-19(15)27)26(2)20(6-7-20)16-10-14(21)11-23-17(16)4-3-8-22-13;1-13-15-12-22-25-8-5-18(23-19(15)25)24(2)20(6-7-20)16-11-14(21)3-4-17(16)27-10-9-26-13/h5,7-8,10-11,15,26H,1,4,6,9,12-13H2,2-3H3;4-6,11-13,27H,1,3,7-10,14H2,2H3;4,10-13,27H,1,3,5-9H2,2H3;3-4,6,10-12,16H,1,5,7-9,13H2,2H3;3-5,10-12,26H,1,6-9,13H2,2H3;3,5-6,8-9,13,26H,1-2,4,7,10-11H2;3,5-6,8,10,13,15,24H,1-2,4,7,9,11H2;3,5-6,8,10,13,15,23,29H,1-2,4,7,9,11H2;2*3,8-11,26H,1,4-7,12H2,2H3;5,9-12,22H,1,3-4,6-8H2,2H3;3-5,8,11-12H,1,6-7,9-10H2,2H3/t15-,23+;;;;;13-,21+;2*13-,15?,21+;;;;/m0....000..../s1/i;;;;2D3;;;;2D3;;;
InChIKeyNTYUZPNRSWXGAO-ZJFWKDDHSA-N
MW4784.42 g/mol
LogP37.67
Rot. Bonds2

About CID 159884607

CID 159884607 (PubChem CID 159884607) has the molecular formula C257H258F15N67O11S and a molecular weight of 4784.42 g/mol.

Molecular Properties

Compound NameCID 159884607
PubChem CID159884607
Molecular FormulaC257H258F15N67O11S
Molecular Weight4784.42 g/mol
Exact Mass4781.15
IUPAC Name—
SMILESC=C1NC2(CC2)CSc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC2(CCC2)COc2ccc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC2(CCc3ncc(F)cc3C3(CC3)N(C)c3ccn4ncc1c4n3)CC2.C=C1NCC(C)(C)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NCC(F)(F)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NCC(F)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NCC(O)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NCCCc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1OCCOc2ccc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1c2cnn3ccc(nc23)N(C)C2(CC2)c2cc(F)ccc2OCC2CCN12.[2H]C([2H])([2H])N1c2ccn3ncc(c3n2)C(=C)NC2(CC2)COc2ccc(F)cc2C12CC2.[2H]C([2H])([2H])N1c2ccn3ncc(c3n2)C(=C)NC2(CC2)COc2ncc(F)cc2C12CC2
InChIInChI=1S/C23H25FN6O.C23H24FN5O.C22H23FN6.2C22H22FN5O.C21H19F3N6O.C21H20F2N6O.C21H21FN6O2.C21H21FN6O.C21H21FN6S.C20H21FN6.C20H19FN4O2/c1-14-17-11-27-30-7-5-19(28-20(17)30)29-6-4-15-9-23(15,29)18-8-16(24)10-25-21(18)31-13-22(2,3)12-26-14;1-15-17-13-25-29-11-6-20(26-21(17)29)28(2)23(9-10-23)18-12-16(24)4-5-19(18)30-14-22(27-15)7-3-8-22;1-14-16-13-25-29-10-4-19(26-20(16)29)28(2)22(8-9-22)17-11-15(23)12-24-18(17)3-5-21(27-14)6-7-21;1-14-17-12-24-28-10-6-20(25-21(17)28)26(2)22(7-8-22)18-11-15(23)3-4-19(18)29-13-16-5-9-27(14)16;1-14-16-12-24-28-10-5-19(25-20(16)28)27(2)22(8-9-22)17-11-15(23)3-4-18(17)29-13-21(26-14)6-7-21;1-12-15-9-27-30-5-3-17(28-18(15)30)29-4-2-13-7-21(13,29)16-6-14(22)8-25-19(16)31-11-20(23,24)10-26-12;1-12-16-10-26-29-5-3-18(27-19(16)29)28-4-2-13-7-21(13,28)17-6-14(22)8-25-20(17)30-11-15(23)9-24-12;1-12-16-10-25-28-5-3-18(26-19(16)28)27-4-2-13-7-21(13,27)17-6-14(22)8-24-20(17)30-11-15(29)9-23-12;2*1-13-15-11-24-28-8-3-17(25-18(15)28)27(2)21(6-7-21)16-9-14(22)10-23-19(16)29-12-20(26-13)4-5-20;1-13-15-12-24-27-9-5-18(25-19(15)27)26(2)20(6-7-20)16-10-14(21)11-23-17(16)4-3-8-22-13;1-13-15-12-22-25-8-5-18(23-19(15)25)24(2)20(6-7-20)16-11-14(21)3-4-17(16)27-10-9-26-13/h5,7-8,10-11,15,26H,1,4,6,9,12-13H2,2-3H3;4-6,11-13,27H,1,3,7-10,14H2,2H3;4,10-13,27H,1,3,5-9H2,2H3;3-4,6,10-12,16H,1,5,7-9,13H2,2H3;3-5,10-12,26H,1,6-9,13H2,2H3;3,5-6,8-9,13,26H,1-2,4,7,10-11H2;3,5-6,8,10,13,15,24H,1-2,4,7,9,11H2;3,5-6,8,10,13,15,23,29H,1-2,4,7,9,11H2;2*3,8-11,26H,1,4-7,12H2,2H3;5,9-12,22H,1,3-4,6-8H2,2H3;3-5,8,11-12H,1,6-7,9-10H2,2H3/t15-,23+;;;;;13-,21+;2*13-,15?,21+;;;;/m0....000..../s1/i;;;;2D3;;;;2D3;;;
InChIKeyNTYUZPNRSWXGAO-ZJFWKDDHSA-N
XLogP37.67
TPSA740.35 Ų
H-Bond Donors11
H-Bond Acceptors79
Rotatable Bonds2
Heavy Atoms351
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004784.42
LogP ≤ 537.67
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1079

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Frequently Asked Questions

What is the IUPAC name of CID 159884607?
The IUPAC name of CID 159884607 (CID 159884607) is not available.
What is the SMILES notation for CID 159884607?
The canonical SMILES for CID 159884607 is C=C1NC2(CC2)CSc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC2(CCC2)COc2ccc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC2(CCc3ncc(F)cc3C3(CC3)N(C)c3ccn4ncc1c4n3)CC2.C=C1NCC(C)(C)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NCC(F)(F)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NCC(F)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NCC(O)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NCCCc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1OCCOc2ccc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1c2cnn3ccc(nc23)N(C)C2(CC2)c2cc(F)ccc2OCC2CCN12.[2H]C([2H])([2H])N1c2ccn3ncc(c3n2)C(=C)NC2(CC2)COc2ccc(F)cc2C12CC2.[2H]C([2H])([2H])N1c2ccn3ncc(c3n2)C(=C)NC2(CC2)COc2ncc(F)cc2C12CC2.
What is the InChIKey of CID 159884607?
The InChIKey is NTYUZPNRSWXGAO-ZJFWKDDHSA-N. The full InChI is InChI=1S/C23H25FN6O.C23H24FN5O.C22H23FN6.2C22H22FN5O.C21H19F3N6O.C21H20F2N6O.C21H21FN6O2.C21H21FN6O.C21H21FN6S.C20H21FN6.C20H19FN4O2/c1-14-17-11-27-30-7-5-19(28-20(17)30)29-6-4-15-9-23(15,29)18-8-16(24)10-25-21(18)31-13-22(2,3)12-26-14;1-15-17-13-25-29-11-6-20(26-21(17)29)28(2)23(9-10-23)18-12-16(24)4-5-19(18)30-14-22(27-15)7-3-8-22;1-14-16-13-25-29-10-4-19(26-20(16)29)28(2)22(8-9-22)17-11-15(23)12-24-18(17)3-5-21(27-14)6-7-21;1-14-17-12-24-28-10-6-20(25-21(17)28)26(2)22(7-8-22)18-11-15(23)3-4-19(18)29-13-16-5-9-27(14)16;1-14-16-12-24-28-10-5-19(25-20(16)28)27(2)22(8-9-22)17-11-15(23)3-4-18(17)29-13-21(26-14)6-7-21;1-12-15-9-27-30-5-3-17(28-18(15)30)29-4-2-13-7-21(13,29)16-6-14(22)8-25-19(16)31-11-20(23,24)10-26-12;1-12-16-10-26-29-5-3-18(27-19(16)29)28-4-2-13-7-21(13,28)17-6-14(22)8-25-20(17)30-11-15(23)9-24-12;1-12-16-10-25-28-5-3-18(26-19(16)28)27-4-2-13-7-21(13,27)17-6-14(22)8-24-20(17)30-11-15(29)9-23-12;2*1-13-15-11-24-28-8-3-17(25-18(15)28)27(2)21(6-7-21)16-9-14(22)10-23-19(16)29-12-20(26-13)4-5-20;1-13-15-12-24-27-9-5-18(25-19(15)27)26(2)20(6-7-20)16-10-14(21)11-23-17(16)4-3-8-22-13;1-13-15-12-22-25-8-5-18(23-19(15)25)24(2)20(6-7-20)16-11-14(21)3-4-17(16)27-10-9-26-13/h5,7-8,10-11,15,26H,1,4,6,9,12-13H2,2-3H3;4-6,11-13,27H,1,3,7-10,14H2,2H3;4,10-13,27H,1,3,5-9H2,2H3;3-4,6,10-12,16H,1,5,7-9,13H2,2H3;3-5,10-12,26H,1,6-9,13H2,2H3;3,5-6,8-9,13,26H,1-2,4,7,10-11H2;3,5-6,8,10,13,15,24H,1-2,4,7,9,11H2;3,5-6,8,10,13,15,23,29H,1-2,4,7,9,11H2;2*3,8-11,26H,1,4-7,12H2,2H3;5,9-12,22H,1,3-4,6-8H2,2H3;3-5,8,11-12H,1,6-7,9-10H2,2H3/t15-,23+;;;;;13-,21+;2*13-,15?,21+;;;;/m0....000..../s1/i;;;;2D3;;;;2D3;;;.
What are the key properties of CID 159884607?
CID 159884607 has a molecular weight of 4784.42 g/mol, XLogP of 37.67, 2 rotatable bonds, 11 hydrogen bond donors, and 79 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159884607 is sourced from PubChem (CID 159884607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).