CID 165103299

C123H141BClF8N26O13 — CID 165103299

About CID 165103299

CID 165103299 (PubChem CID 165103299) has the molecular formula C123H141BClF8N26O13 and a molecular weight of 2389.90 g/mol.

Molecular Properties

• Compound Name: CID 165103299
• PubChem CID: 165103299
• Molecular Formula: C123H141BClF8N26O13
• Molecular Weight: 2389.90 g/mol
• Exact Mass: 2388.08
• IUPAC Name: —
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)C[C@@H]1C.CC(C)c1ncnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(-c3ccccc3F)nc21.CC(C)c1ncnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.CC(C)c1ncnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)c2cc(F)c(-c3ccccc3F)nc21.C[C@@H]1CNC[C@H](C)N1C(=O)OC(C)(C)C.O[B]Oc1ccccc1F
• InChI: InChI=1S/C34H41F2N7O3.C32H35F2N7O2.C23H21F2N5O2.C17H17ClFN5O2.C11H22N2O2.C6H5BFO2/c1-18(2)26-29(27(19(3)4)38-17-37-26)43-31-23(14-25(36)28(39-31)22-12-10-11-13-24(22)35)30(40-32(43)44)41-15-20(5)42(21(6)16-41)33(45)46-34(7,8)9;1-8-25(42)40-19(6)14-39(15-20(40)7)30-22-13-24(34)28(21-11-9-10-12-23(21)33)37-31(22)41(32(43)38-30)29-26(17(2)3)35-16-36-27(29)18(4)5;1-11(2)17-20(18(12(3)4)27-10-26-17)30-21-14(22(31)29-23(30)32)9-16(25)19(28-21)13-7-5-6-8-15(13)24;1-7(2)11-13(12(8(3)4)21-6-20-11)24-15-9(16(25)23-17(24)26)5-10(19)14(18)22-15;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;8-5-3-1-2-4-6(5)10-7-9/h10-14,17-21H,15-16H2,1-9H3;8-13,16-20H,1,14-15H2,2-7H3;5-12H,1-4H3,(H,29,31,32);5-8H,1-4H3,(H,23,25,26);8-9,12H,6-7H2,1-5H3;1-4,9H/t20-,21+;19-,20+;;;8-,9+
• InChIKey: FZEFQFCDQFMSMP-AXIISETKSA-N
• XLogP: 21.27
• TPSA: 461.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 20
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2389.90
LogP ≤ 5	21.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 165103299?

The IUPAC name of CID 165103299 (CID 165103299) is not available.

What is the SMILES notation for CID 165103299?

The canonical SMILES for CID 165103299 is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)C[C@@H]1C.CC(C)c1ncnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(-c3ccccc3F)nc21.CC(C)c1ncnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.CC(C)c1ncnc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)c2cc(F)c(-c3ccccc3F)nc21.C[C@@H]1CNC[C@H](C)N1C(=O)OC(C)(C)C.O[B]Oc1ccccc1F.

What is the InChIKey of CID 165103299?

The InChIKey is FZEFQFCDQFMSMP-AXIISETKSA-N. The full InChI is InChI=1S/C34H41F2N7O3.C32H35F2N7O2.C23H21F2N5O2.C17H17ClFN5O2.C11H22N2O2.C6H5BFO2/c1-18(2)26-29(27(19(3)4)38-17-37-26)43-31-23(14-25(36)28(39-31)22-12-10-11-13-24(22)35)30(40-32(43)44)41-15-20(5)42(21(6)16-41)33(45)46-34(7,8)9;1-8-25(42)40-19(6)14-39(15-20(40)7)30-22-13-24(34)28(21-11-9-10-12-23(21)33)37-31(22)41(32(43)38-30)29-26(17(2)3)35-16-36-27(29)18(4)5;1-11(2)17-20(18(12(3)4)27-10-26-17)30-21-14(22(31)29-23(30)32)9-16(25)19(28-21)13-7-5-6-8-15(13)24;1-7(2)11-13(12(8(3)4)21-6-20-11)24-15-9(16(25)23-17(24)26)5-10(19)14(18)22-15;1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;8-5-3-1-2-4-6(5)10-7-9/h10-14,17-21H,15-16H2,1-9H3;8-13,16-20H,1,14-15H2,2-7H3;5-12H,1-4H3,(H,29,31,32);5-8H,1-4H3,(H,23,25,26);8-9,12H,6-7H2,1-5H3;1-4,9H/t20-,21+;19-,20+;;;8-,9+;.

What are the key properties of CID 165103299?

CID 165103299 has a molecular weight of 2389.90 g/mol, XLogP of 21.27, 20 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165103299 is sourced from PubChem (CID 165103299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).