CID 70871776

C45H48Cl2FN3O5 — CID 70871776

IUPAC—
SMILESCC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)N[C@@H]1CC[C@@H](CO)OC1)[C@H](c1cccc(Cl)c1F)C21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C45H48Cl2FN3O5/c1-43(2)20-22-44(23-21-43)45(33-19-16-29(46)24-35(33)50-42(45)55)36(32-14-9-15-34(47)37(32)48)39(41(54)49-30-17-18-31(25-52)56-26-30)51(44)38(27-10-5-3-6-11-27)40(53)28-12-7-4-8-13-28/h3-16,19,24,30-31,36,38-40,52-53H,17-18,20-23,25-26H2,1-2H3,(H,49,54)(H,50,55)/t30-,31+,36+,38-,39-,40+,45?/m1/s1
InChIKeyIFYYXSJFLSNGIW-XIVCENMDSA-N
MW800.80 g/mol
LogP8.26
Rot. Bonds8

About CID 70871776

CID 70871776 (PubChem CID 70871776) has the molecular formula C45H48Cl2FN3O5 and a molecular weight of 800.80 g/mol.

Molecular Properties

Compound NameCID 70871776
PubChem CID70871776
Molecular FormulaC45H48Cl2FN3O5
Molecular Weight800.80 g/mol
Exact Mass799.30
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)N[C@@H]1CC[C@@H](CO)OC1)[C@H](c1cccc(Cl)c1F)C21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C45H48Cl2FN3O5/c1-43(2)20-22-44(23-21-43)45(33-19-16-29(46)24-35(33)50-42(45)55)36(32-14-9-15-34(47)37(32)48)39(41(54)49-30-17-18-31(25-52)56-26-30)51(44)38(27-10-5-3-6-11-27)40(53)28-12-7-4-8-13-28/h3-16,19,24,30-31,36,38-40,52-53H,17-18,20-23,25-26H2,1-2H3,(H,49,54)(H,50,55)/t30-,31+,36+,38-,39-,40+,45?/m1/s1
InChIKeyIFYYXSJFLSNGIW-XIVCENMDSA-N
XLogP8.26
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.80
LogP ≤ 58.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 70871776?
The IUPAC name of CID 70871776 (CID 70871776) is not available.
What is the SMILES notation for CID 70871776?
The canonical SMILES for CID 70871776 is CC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)N[C@@H]1CC[C@@H](CO)OC1)[C@H](c1cccc(Cl)c1F)C21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 70871776?
The InChIKey is IFYYXSJFLSNGIW-XIVCENMDSA-N. The full InChI is InChI=1S/C45H48Cl2FN3O5/c1-43(2)20-22-44(23-21-43)45(33-19-16-29(46)24-35(33)50-42(45)55)36(32-14-9-15-34(47)37(32)48)39(41(54)49-30-17-18-31(25-52)56-26-30)51(44)38(27-10-5-3-6-11-27)40(53)28-12-7-4-8-13-28/h3-16,19,24,30-31,36,38-40,52-53H,17-18,20-23,25-26H2,1-2H3,(H,49,54)(H,50,55)/t30-,31+,36+,38-,39-,40+,45?/m1/s1.
What are the key properties of CID 70871776?
CID 70871776 has a molecular weight of 800.80 g/mol, XLogP of 8.26, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70871776 is sourced from PubChem (CID 70871776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).