CID 156837598

C32H29BrFIN7O3- — CID 156837598

IUPAC—
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)[I-][C@@H]23)c2c(C)c(F)c(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C32H29BrFIN7O3/c1-15-6-7-24(33)37-29(15)38-30(45)23-10-32(5)31(35-32)42(23)26(44)14-40-13-22(18(4)43)21-9-20(27(34)17(3)28(21)40)19-11-36-25-8-16(2)39-41(25)12-19/h6-9,11-13,23,31H,10,14H2,1-5H3,(H,37,38,45)/q-1/t23-,31-,32+/m0/s1
InChIKeyROYZXBXSNZUECM-IDOPARGSSA-N
MW785.44 g/mol
LogP2.20
Rot. Bonds6

About CID 156837598

CID 156837598 (PubChem CID 156837598) has the molecular formula C32H29BrFIN7O3- and a molecular weight of 785.44 g/mol.

Molecular Properties

Compound NameCID 156837598
PubChem CID156837598
Molecular FormulaC32H29BrFIN7O3-
Molecular Weight785.44 g/mol
Exact Mass784.05
IUPAC Name—
SMILESCC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)[I-][C@@H]23)c2c(C)c(F)c(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C32H29BrFIN7O3/c1-15-6-7-24(33)37-29(15)38-30(45)23-10-32(5)31(35-32)42(23)26(44)14-40-13-22(18(4)43)21-9-20(27(34)17(3)28(21)40)19-11-36-25-8-16(2)39-41(25)12-19/h6-9,11-13,23,31H,10,14H2,1-5H3,(H,37,38,45)/q-1/t23-,31-,32+/m0/s1
InChIKeyROYZXBXSNZUECM-IDOPARGSSA-N
XLogP2.20
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500785.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156837598?
The IUPAC name of CID 156837598 (CID 156837598) is not available.
What is the SMILES notation for CID 156837598?
The canonical SMILES for CID 156837598 is CC(=O)c1cn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)[I-][C@@H]23)c2c(C)c(F)c(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of CID 156837598?
The InChIKey is ROYZXBXSNZUECM-IDOPARGSSA-N. The full InChI is InChI=1S/C32H29BrFIN7O3/c1-15-6-7-24(33)37-29(15)38-30(45)23-10-32(5)31(35-32)42(23)26(44)14-40-13-22(18(4)43)21-9-20(27(34)17(3)28(21)40)19-11-36-25-8-16(2)39-41(25)12-19/h6-9,11-13,23,31H,10,14H2,1-5H3,(H,37,38,45)/q-1/t23-,31-,32+/m0/s1.
What are the key properties of CID 156837598?
CID 156837598 has a molecular weight of 785.44 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156837598 is sourced from PubChem (CID 156837598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).