CID 162186663

C47H40Cl2FN5O6 — CID 162186663

IUPAC—
SMILESO=C1CCC(N2Cc3c(C#CCCC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C47H40Cl2FN5O6/c48-28-16-19-33-35(24-28)52-45(61)47(33)39(31-11-7-12-34(49)40(31)50)41(54-46(47)22-4-1-5-23-46)43(59)51-29-17-14-27(15-18-29)37(56)13-3-2-8-26-9-6-10-30-32(26)25-55(44(30)60)36-20-21-38(57)53-42(36)58/h6-7,9-12,14-19,24,36,39,41,54H,1,3-5,13,20-23,25H2,(H,51,59)(H,52,61)(H,53,57,58)/t36?,39-,41+,47+/m0/s1
InChIKeyZPSXYAZNHPFCRH-PFMAVTFTSA-N
MW860.77 g/mol
LogP7.20
Rot. Bonds7

About CID 162186663

CID 162186663 (PubChem CID 162186663) has the molecular formula C47H40Cl2FN5O6 and a molecular weight of 860.77 g/mol.

Molecular Properties

Compound NameCID 162186663
PubChem CID162186663
Molecular FormulaC47H40Cl2FN5O6
Molecular Weight860.77 g/mol
Exact Mass859.23
IUPAC Name—
SMILESO=C1CCC(N2Cc3c(C#CCCC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C47H40Cl2FN5O6/c48-28-16-19-33-35(24-28)52-45(61)47(33)39(31-11-7-12-34(49)40(31)50)41(54-46(47)22-4-1-5-23-46)43(59)51-29-17-14-27(15-18-29)37(56)13-3-2-8-26-9-6-10-30-32(26)25-55(44(30)60)36-20-21-38(57)53-42(36)58/h6-7,9-12,14-19,24,36,39,41,54H,1,3-5,13,20-23,25H2,(H,51,59)(H,52,61)(H,53,57,58)/t36?,39-,41+,47+/m0/s1
InChIKeyZPSXYAZNHPFCRH-PFMAVTFTSA-N
XLogP7.20
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.77
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162186663?
The IUPAC name of CID 162186663 (CID 162186663) is not available.
What is the SMILES notation for CID 162186663?
The canonical SMILES for CID 162186663 is O=C1CCC(N2Cc3c(C#CCCC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of CID 162186663?
The InChIKey is ZPSXYAZNHPFCRH-PFMAVTFTSA-N. The full InChI is InChI=1S/C47H40Cl2FN5O6/c48-28-16-19-33-35(24-28)52-45(61)47(33)39(31-11-7-12-34(49)40(31)50)41(54-46(47)22-4-1-5-23-46)43(59)51-29-17-14-27(15-18-29)37(56)13-3-2-8-26-9-6-10-30-32(26)25-55(44(30)60)36-20-21-38(57)53-42(36)58/h6-7,9-12,14-19,24,36,39,41,54H,1,3-5,13,20-23,25H2,(H,51,59)(H,52,61)(H,53,57,58)/t36?,39-,41+,47+/m0/s1.
What are the key properties of CID 162186663?
CID 162186663 has a molecular weight of 860.77 g/mol, XLogP of 7.20, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162186663 is sourced from PubChem (CID 162186663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).