CID 164996865

C171H284F7N21O17 — CID 164996865

About CID 164996865

CID 164996865 (PubChem CID 164996865) has the molecular formula C171H284F7N21O17 and a molecular weight of 3224.01 g/mol.

Molecular Properties

• Compound Name: CID 164996865
• PubChem CID: 164996865
• Molecular Formula: C171H284F7N21O17
• Molecular Weight: 3224.01 g/mol
• Exact Mass: 3221.95
• IUPAC Name: —
• SMILES: C[C@@H]1[C@H]2CC/C(=C\c3ccccc3F)C(=O)[C@]2(C)CCC12OCCO2.C[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(N4CCOCC4)nc3[C@]2(C)CCC12OCCO2.C[C@H]1C(=O)/C(=C\O)C[C@@]2(C)c3nc(N4CCOCC4)nc(-c4ccccc4F)c3CC[C@H]12.C[C@H]1C(=O)CC[C@@]2(C)c3nc(N4CCOCC4)nc(-c4ccccc4F)c3CC[C@H]12.C[C@H]1c2oncc2C[C@@]2(C)c3nc(N4CCOCC4)nc(-c4ccccc4F)c3CC[C@H]12.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C[C@@]2(C)c3nc(N4CCOCC4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1C[C@@]2(C)c3nc(N4CCOCC4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C26H32FN3O3.2C25H27FN4O2.C25H25FN4O2.C25H28FN3O3.C24H28FN3O2.C21H25FO3.46H2/c1-17-20-8-7-19-22(18-5-3-4-6-21(18)27)28-24(30-11-13-31-14-12-30)29-23(19)25(20,2)9-10-26(17)32-15-16-33-26;1-15-19-8-7-18-21(17-5-3-4-6-20(17)26)28-24(30-9-11-31-12-10-30)29-23(18)25(19,2)13-16-14-27-32-22(15)16;2*1-15-18-9-8-17-21(16-6-4-5-7-19(16)26)28-24(30-10-12-32-13-11-30)29-23(17)25(18,2)14-20(27-3)22(15)31;1-15-19-8-7-18-21(17-5-3-4-6-20(17)26)27-24(29-9-11-32-12-10-29)28-23(18)25(19,2)13-16(14-30)22(15)31;1-15-18-8-7-17-21(16-5-3-4-6-19(16)25)26-23(28-11-13-30-14-12-28)27-22(17)24(18,2)10-9-20(15)29;1-14-17-8-7-16(13-15-5-3-4-6-18(15)22)19(23)20(17,2)9-10-21(14)24-11-12-25-21;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-6,17,20H,7-16H2,1-2H3;3-6,14-15,19H,7-13H2,1-2H3;4-7,15,18,20H,8-14H2,1-2H3;4-7,14-15,18H,8-13H2,1-2H3;3-6,14-15,19,30H,7-13H2,1-2H3;3-6,15,18H,7-14H2,1-2H3;3-6,13-14,17H,7-12H2,1-2H3;46*1H/b;;;;16-14-;;16-13+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/t17-,20-,25-;15-,19-,25-;15-,18-,20?,25-;15-,18-,25-;15-,19-,25-;15-,18-,24-;14-,17-,20-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1111111............................................../s1/i;;;;;;;46*1+2T
• InChIKey: HREJLUKVDFJIEV-WFTMTIDNSA-N
• XLogP: 39.81
• TPSA: 406.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 13
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3224.01
LogP ≤ 5	39.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of CID 164996865?

The IUPAC name of CID 164996865 (CID 164996865) is not available.

What is the SMILES notation for CID 164996865?

The canonical SMILES for CID 164996865 is C[C@@H]1[C@H]2CC/C(=C\c3ccccc3F)C(=O)[C@]2(C)CCC12OCCO2.C[C@@H]1[C@H]2CCc3c(-c4ccccc4F)nc(N4CCOCC4)nc3[C@]2(C)CCC12OCCO2.C[C@H]1C(=O)/C(=C\O)C[C@@]2(C)c3nc(N4CCOCC4)nc(-c4ccccc4F)c3CC[C@H]12.C[C@H]1C(=O)CC[C@@]2(C)c3nc(N4CCOCC4)nc(-c4ccccc4F)c3CC[C@H]12.C[C@H]1c2oncc2C[C@@]2(C)c3nc(N4CCOCC4)nc(-c4ccccc4F)c3CC[C@H]12.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C[C@@]2(C)c3nc(N4CCOCC4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1C[C@@]2(C)c3nc(N4CCOCC4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of CID 164996865?

The InChIKey is HREJLUKVDFJIEV-WFTMTIDNSA-N. The full InChI is InChI=1S/C26H32FN3O3.2C25H27FN4O2.C25H25FN4O2.C25H28FN3O3.C24H28FN3O2.C21H25FO3.46H2/c1-17-20-8-7-19-22(18-5-3-4-6-21(18)27)28-24(30-11-13-31-14-12-30)29-23(19)25(20,2)9-10-26(17)32-15-16-33-26;1-15-19-8-7-18-21(17-5-3-4-6-20(17)26)28-24(30-9-11-31-12-10-30)29-23(18)25(19,2)13-16-14-27-32-22(15)16;2*1-15-18-9-8-17-21(16-6-4-5-7-19(16)26)28-24(30-10-12-32-13-11-30)29-23(17)25(18,2)14-20(27-3)22(15)31;1-15-19-8-7-18-21(17-5-3-4-6-20(17)26)27-24(29-9-11-32-12-10-29)28-23(18)25(19,2)13-16(14-30)22(15)31;1-15-18-8-7-17-21(16-5-3-4-6-19(16)25)26-23(28-11-13-30-14-12-28)27-22(17)24(18,2)10-9-20(15)29;1-14-17-8-7-16(13-15-5-3-4-6-18(15)22)19(23)20(17,2)9-10-21(14)24-11-12-25-21;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-6,17,20H,7-16H2,1-2H3;3-6,14-15,19H,7-13H2,1-2H3;4-7,15,18,20H,8-14H2,1-2H3;4-7,14-15,18H,8-13H2,1-2H3;3-6,14-15,19,30H,7-13H2,1-2H3;3-6,15,18H,7-14H2,1-2H3;3-6,13-14,17H,7-12H2,1-2H3;46*1H/b;;;;16-14-;;16-13+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/t17-,20-,25-;15-,19-,25-;15-,18-,20?,25-;15-,18-,25-;15-,19-,25-;15-,18-,24-;14-,17-,20-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1111111............................................../s1/i;;;;;;;46*1+2T.

What are the key properties of CID 164996865?

CID 164996865 has a molecular weight of 3224.01 g/mol, XLogP of 39.81, 13 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164996865 is sourced from PubChem (CID 164996865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).