CID 89051558

C44H47Cl2FN4O4 — CID 89051558

IUPAC—
SMILESCC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)NC1CCC(O)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21
InChIInChI=1S/C44H47Cl2FN4O4/c1-42(2)22-24-43(25-23-42)44(31-20-21-33(46)49-39(31)50-41(44)55)34(30-14-9-15-32(45)35(30)47)37(40(54)48-28-16-18-29(52)19-17-28)51(43)36(26-10-5-3-6-11-26)38(53)27-12-7-4-8-13-27/h3-15,20-21,28-29,34,36-38,52-53H,16-19,22-25H2,1-2H3,(H,48,54)(H,49,50,55)/t28?,29?,34-,36+,37+,38-,44+/m0/s1
InChIKeyYHYNOLBUAMFKQV-IKNDHWNZSA-N
MW785.79 g/mol
LogP8.42
Rot. Bonds7

About CID 89051558

CID 89051558 (PubChem CID 89051558) has the molecular formula C44H47Cl2FN4O4 and a molecular weight of 785.79 g/mol.

Molecular Properties

Compound NameCID 89051558
PubChem CID89051558
Molecular FormulaC44H47Cl2FN4O4
Molecular Weight785.79 g/mol
Exact Mass784.30
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)NC1CCC(O)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21
InChIInChI=1S/C44H47Cl2FN4O4/c1-42(2)22-24-43(25-23-42)44(31-20-21-33(46)49-39(31)50-41(44)55)34(30-14-9-15-32(45)35(30)47)37(40(54)48-28-16-18-29(52)19-17-28)51(43)36(26-10-5-3-6-11-26)38(53)27-12-7-4-8-13-27/h3-15,20-21,28-29,34,36-38,52-53H,16-19,22-25H2,1-2H3,(H,48,54)(H,49,50,55)/t28?,29?,34-,36+,37+,38-,44+/m0/s1
InChIKeyYHYNOLBUAMFKQV-IKNDHWNZSA-N
XLogP8.42
TPSA114.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.79
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89051558?
The IUPAC name of CID 89051558 (CID 89051558) is not available.
What is the SMILES notation for CID 89051558?
The canonical SMILES for CID 89051558 is CC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)NC1CCC(O)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21.
What is the InChIKey of CID 89051558?
The InChIKey is YHYNOLBUAMFKQV-IKNDHWNZSA-N. The full InChI is InChI=1S/C44H47Cl2FN4O4/c1-42(2)22-24-43(25-23-42)44(31-20-21-33(46)49-39(31)50-41(44)55)34(30-14-9-15-32(45)35(30)47)37(40(54)48-28-16-18-29(52)19-17-28)51(43)36(26-10-5-3-6-11-26)38(53)27-12-7-4-8-13-27/h3-15,20-21,28-29,34,36-38,52-53H,16-19,22-25H2,1-2H3,(H,48,54)(H,49,50,55)/t28?,29?,34-,36+,37+,38-,44+/m0/s1.
What are the key properties of CID 89051558?
CID 89051558 has a molecular weight of 785.79 g/mol, XLogP of 8.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89051558 is sourced from PubChem (CID 89051558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).