CID 157097844

C50H67BClFN16O7 — CID 157097844

IUPAC—
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(F)CC4)c3)c2n1.CCCCOc1nc(N)c2[nH]c(OC)nc2n1.CCCCOc1nc(N)c2nc(OC)n(Cc3cccc(C=O)c3)c2n1.Cl.[2H][B]
InChIInChI=1S/C22H29FN6O2.C18H21N5O3.C10H15N5O2.BH.ClH/c1-2-3-11-31-21-26-19(24)18-20(27-21)29(22(30)25-18)14-16-6-4-5-15(12-16)13-28-9-7-17(23)8-10-28;1-3-4-8-26-17-21-15(19)14-16(22-17)23(18(20-14)25-2)10-12-6-5-7-13(9-12)11-24;1-3-4-5-17-10-13-7(11)6-8(15-10)14-9(12-6)16-2;;/h4-6,12,17H,2-3,7-11,13-14H2,1H3,(H,25,30)(H2,24,26,27);5-7,9,11H,3-4,8,10H2,1-2H3,(H2,19,21,22);3-5H2,1-2H3,(H3,11,12,13,14,15);2*1H/i;;;1D;
InChIKeyFIPGXJZDLMWPRI-JLMMQWLNSA-N
MW1070.46 g/mol
LogP6.22
Rot. Bonds21

About CID 157097844

CID 157097844 (PubChem CID 157097844) has the molecular formula C50H67BClFN16O7 and a molecular weight of 1070.46 g/mol.

Molecular Properties

Compound NameCID 157097844
PubChem CID157097844
Molecular FormulaC50H67BClFN16O7
Molecular Weight1070.46 g/mol
Exact Mass1069.52
IUPAC Name—
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(F)CC4)c3)c2n1.CCCCOc1nc(N)c2[nH]c(OC)nc2n1.CCCCOc1nc(N)c2nc(OC)n(Cc3cccc(C=O)c3)c2n1.Cl.[2H][B]
InChIInChI=1S/C22H29FN6O2.C18H21N5O3.C10H15N5O2.BH.ClH/c1-2-3-11-31-21-26-19(24)18-20(27-21)29(22(30)25-18)14-16-6-4-5-15(12-16)13-28-9-7-17(23)8-10-28;1-3-4-8-26-17-21-15(19)14-16(22-17)23(18(20-14)25-2)10-12-6-5-7-13(9-12)11-24;1-3-4-5-17-10-13-7(11)6-8(15-10)14-9(12-6)16-2;;/h4-6,12,17H,2-3,7-11,13-14H2,1H3,(H,25,30)(H2,24,26,27);5-7,9,11H,3-4,8,10H2,1-2H3,(H2,19,21,22);3-5H2,1-2H3,(H3,11,12,13,14,15);2*1H/i;;;1D;
InChIKeyFIPGXJZDLMWPRI-JLMMQWLNSA-N
XLogP6.22
TPSA306.15 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.46
LogP ≤ 56.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157097844?
The IUPAC name of CID 157097844 (CID 157097844) is not available.
What is the SMILES notation for CID 157097844?
The canonical SMILES for CID 157097844 is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(F)CC4)c3)c2n1.CCCCOc1nc(N)c2[nH]c(OC)nc2n1.CCCCOc1nc(N)c2nc(OC)n(Cc3cccc(C=O)c3)c2n1.Cl.[2H][B].
What is the InChIKey of CID 157097844?
The InChIKey is FIPGXJZDLMWPRI-JLMMQWLNSA-N. The full InChI is InChI=1S/C22H29FN6O2.C18H21N5O3.C10H15N5O2.BH.ClH/c1-2-3-11-31-21-26-19(24)18-20(27-21)29(22(30)25-18)14-16-6-4-5-15(12-16)13-28-9-7-17(23)8-10-28;1-3-4-8-26-17-21-15(19)14-16(22-17)23(18(20-14)25-2)10-12-6-5-7-13(9-12)11-24;1-3-4-5-17-10-13-7(11)6-8(15-10)14-9(12-6)16-2;;/h4-6,12,17H,2-3,7-11,13-14H2,1H3,(H,25,30)(H2,24,26,27);5-7,9,11H,3-4,8,10H2,1-2H3,(H2,19,21,22);3-5H2,1-2H3,(H3,11,12,13,14,15);2*1H/i;;;1D;.
What are the key properties of CID 157097844?
CID 157097844 has a molecular weight of 1070.46 g/mol, XLogP of 6.22, 21 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157097844 is sourced from PubChem (CID 157097844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).