CID 159443441

C105H101F8N29O5 — CID 159443441

IUPAC—
SMILESC=C1NC(F)(F)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC(F)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC(O)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC2(CCC2)COc2ccc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC2(CCc3ncc(F)cc3C3(CC3)N(C)c3ccn4ncc1c4n3)CC2
InChIInChI=1S/C23H24FN5O.C22H23FN6.C20H17F3N6O.C20H18F2N6O.C20H19FN6O2/c1-15-17-13-25-29-11-6-20(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;1-11-14-9-25-29-5-3-16(26-17(14)29)28-4-2-12-7-19(12,28)15-6-13(21)8-24-18(15)30-10-20(22,23)27-11;1-11-14-9-24-28-5-3-17(26-18(14)28)27-4-2-12-7-20(12,27)15-6-13(21)8-23-19(15)29-10-16(22)25-11;1-11-14-9-23-27-5-3-16(25-18(14)27)26-4-2-12-7-20(12,26)15-6-13(21)8-22-19(15)29-10-17(28)24-11/h4-6,11-13,27H,1,3,7-10,14H2,2H3;4,10-13,27H,1,3,5-9H2,2H3;3,5-6,8-9,12,27H,1-2,4,7,10H2;3,5-6,8-9,12,16,25H,1-2,4,7,10H2;3,5-6,8-9,12,17,24,28H,1-2,4,7,10H2/t;;12-,19+;12-,16?,20+;12-,17?,20+/m..000/s1
InChIKeyLSLOVTGAIVLECP-CSKNBKMWSA-N
MW2001.14 g/mol
LogP14.53
Rot. Bonds

About CID 159443441

CID 159443441 (PubChem CID 159443441) has the molecular formula C105H101F8N29O5 and a molecular weight of 2001.14 g/mol.

Molecular Properties

Compound NameCID 159443441
PubChem CID159443441
Molecular FormulaC105H101F8N29O5
Molecular Weight2001.14 g/mol
Exact Mass1999.84
IUPAC Name—
SMILESC=C1NC(F)(F)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC(F)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC(O)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC2(CCC2)COc2ccc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC2(CCc3ncc(F)cc3C3(CC3)N(C)c3ccn4ncc1c4n3)CC2
InChIInChI=1S/C23H24FN5O.C22H23FN6.C20H17F3N6O.C20H18F2N6O.C20H19FN6O2/c1-15-17-13-25-29-11-6-20(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;1-11-14-9-25-29-5-3-16(26-17(14)29)28-4-2-12-7-19(12,28)15-6-13(21)8-24-18(15)30-10-20(22,23)27-11;1-11-14-9-24-28-5-3-17(26-18(14)28)27-4-2-12-7-20(12,27)15-6-13(21)8-23-19(15)29-10-16(22)25-11;1-11-14-9-23-27-5-3-16(25-18(14)27)26-4-2-12-7-20(12,26)15-6-13(21)8-22-19(15)29-10-17(28)24-11/h4-6,11-13,27H,1,3,7-10,14H2,2H3;4,10-13,27H,1,3,5-9H2,2H3;3,5-6,8-9,12,27H,1-2,4,7,10H2;3,5-6,8-9,12,16,25H,1-2,4,7,10H2;3,5-6,8-9,12,17,24,28H,1-2,4,7,10H2/t;;12-,19+;12-,16?,20+;12-,17?,20+/m..000/s1
InChIKeyLSLOVTGAIVLECP-CSKNBKMWSA-N
XLogP14.53
TPSA336.01 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002001.14
LogP ≤ 514.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159443441?
The IUPAC name of CID 159443441 (CID 159443441) is not available.
What is the SMILES notation for CID 159443441?
The canonical SMILES for CID 159443441 is C=C1NC(F)(F)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC(F)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC(O)COc2ncc(F)cc2[C@@]23C[C@@H]2CCN3c2ccn3ncc1c3n2.C=C1NC2(CCC2)COc2ccc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC2(CCc3ncc(F)cc3C3(CC3)N(C)c3ccn4ncc1c4n3)CC2.
What is the InChIKey of CID 159443441?
The InChIKey is LSLOVTGAIVLECP-CSKNBKMWSA-N. The full InChI is InChI=1S/C23H24FN5O.C22H23FN6.C20H17F3N6O.C20H18F2N6O.C20H19FN6O2/c1-15-17-13-25-29-11-6-20(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;1-11-14-9-25-29-5-3-16(26-17(14)29)28-4-2-12-7-19(12,28)15-6-13(21)8-24-18(15)30-10-20(22,23)27-11;1-11-14-9-24-28-5-3-17(26-18(14)28)27-4-2-12-7-20(12,27)15-6-13(21)8-23-19(15)29-10-16(22)25-11;1-11-14-9-23-27-5-3-16(25-18(14)27)26-4-2-12-7-20(12,26)15-6-13(21)8-22-19(15)29-10-17(28)24-11/h4-6,11-13,27H,1,3,7-10,14H2,2H3;4,10-13,27H,1,3,5-9H2,2H3;3,5-6,8-9,12,27H,1-2,4,7,10H2;3,5-6,8-9,12,16,25H,1-2,4,7,10H2;3,5-6,8-9,12,17,24,28H,1-2,4,7,10H2/t;;12-,19+;12-,16?,20+;12-,17?,20+/m..000/s1.
What are the key properties of CID 159443441?
CID 159443441 has a molecular weight of 2001.14 g/mol, XLogP of 14.53, 0 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159443441 is sourced from PubChem (CID 159443441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).