CID 160641298

C67H79Cl4F2N5O7 — CID 160641298

IUPAC—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2cc(Cl)ccc21.CCCC(=O)C1CC(CC(=O)[C@@H]2CC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)C1.CCCC(=O)C1CC(N)C1
InChIInChI=1S/C34H39Cl2FN2O3.C25H25Cl2FN2O3.C8H15NO/c1-4-5-26(40)20-14-19(15-20)16-27(41)23-18-33(11-9-32(2,3)10-12-33)34(28(23)22-8-13-38-30(36)29(22)37)24-7-6-21(35)17-25(24)39-31(34)42;1-23(2)6-8-24(9-7-23)12-15(21(31)32)18(14-5-10-29-20(27)19(14)28)25(24)16-4-3-13(26)11-17(16)30-22(25)33;1-2-3-8(10)6-4-7(9)5-6/h6-8,13,17,19-20,23,28H,4-5,9-12,14-16,18H2,1-3H3,(H,39,42);3-5,10-11,15,18H,6-9,12H2,1-2H3,(H,30,33)(H,31,32);6-7H,2-5,9H2,1H3/t19?,20?,23-,28-,34+;15-,18+,25?;/m01./s1
InChIKeyRJFBWUBBSPQRAK-YQJQHTCPSA-N
MW1246.20 g/mol
LogP15.75
Rot. Bonds12

About CID 160641298

CID 160641298 (PubChem CID 160641298) has the molecular formula C67H79Cl4F2N5O7 and a molecular weight of 1246.20 g/mol.

Molecular Properties

Compound NameCID 160641298
PubChem CID160641298
Molecular FormulaC67H79Cl4F2N5O7
Molecular Weight1246.20 g/mol
Exact Mass1243.47
IUPAC Name—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2cc(Cl)ccc21.CCCC(=O)C1CC(CC(=O)[C@@H]2CC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)C1.CCCC(=O)C1CC(N)C1
InChIInChI=1S/C34H39Cl2FN2O3.C25H25Cl2FN2O3.C8H15NO/c1-4-5-26(40)20-14-19(15-20)16-27(41)23-18-33(11-9-32(2,3)10-12-33)34(28(23)22-8-13-38-30(36)29(22)37)24-7-6-21(35)17-25(24)39-31(34)42;1-23(2)6-8-24(9-7-23)12-15(21(31)32)18(14-5-10-29-20(27)19(14)28)25(24)16-4-3-13(26)11-17(16)30-22(25)33;1-2-3-8(10)6-4-7(9)5-6/h6-8,13,17,19-20,23,28H,4-5,9-12,14-16,18H2,1-3H3,(H,39,42);3-5,10-11,15,18H,6-9,12H2,1-2H3,(H,30,33)(H,31,32);6-7H,2-5,9H2,1H3/t19?,20?,23-,28-,34+;15-,18+,25?;/m01./s1
InChIKeyRJFBWUBBSPQRAK-YQJQHTCPSA-N
XLogP15.75
TPSA198.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001246.20
LogP ≤ 515.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160641298?
The IUPAC name of CID 160641298 (CID 160641298) is not available.
What is the SMILES notation for CID 160641298?
The canonical SMILES for CID 160641298 is CC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1ccnc(Cl)c1F)C21C(=O)Nc2cc(Cl)ccc21.CCCC(=O)C1CC(CC(=O)[C@@H]2CC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)C1.CCCC(=O)C1CC(N)C1.
What is the InChIKey of CID 160641298?
The InChIKey is RJFBWUBBSPQRAK-YQJQHTCPSA-N. The full InChI is InChI=1S/C34H39Cl2FN2O3.C25H25Cl2FN2O3.C8H15NO/c1-4-5-26(40)20-14-19(15-20)16-27(41)23-18-33(11-9-32(2,3)10-12-33)34(28(23)22-8-13-38-30(36)29(22)37)24-7-6-21(35)17-25(24)39-31(34)42;1-23(2)6-8-24(9-7-23)12-15(21(31)32)18(14-5-10-29-20(27)19(14)28)25(24)16-4-3-13(26)11-17(16)30-22(25)33;1-2-3-8(10)6-4-7(9)5-6/h6-8,13,17,19-20,23,28H,4-5,9-12,14-16,18H2,1-3H3,(H,39,42);3-5,10-11,15,18H,6-9,12H2,1-2H3,(H,30,33)(H,31,32);6-7H,2-5,9H2,1H3/t19?,20?,23-,28-,34+;15-,18+,25?;/m01./s1.
What are the key properties of CID 160641298?
CID 160641298 has a molecular weight of 1246.20 g/mol, XLogP of 15.75, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160641298 is sourced from PubChem (CID 160641298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).