CID 160941729

C28H31FN2O6 — CID 160941729

IUPAC—
SMILESCC(C)(C)OC(=O)CC1=NC2(CO1)c1cc(CC(=O)c3ccc(F)cn3)ccc1OC(C)(C)C21COC1
InChIInChI=1S/C28H31FN2O6/c1-25(2,3)37-24(33)12-23-31-28(16-35-23)19-10-17(11-21(32)20-8-7-18(29)13-30-20)6-9-22(19)36-26(4,5)27(28)14-34-15-27/h6-10,13H,11-12,14-16H2,1-5H3
InChIKeySUPDIEDWKSXWDM-UHFFFAOYSA-N
MW510.56 g/mol
LogP4.19
Rot. Bonds5

About CID 160941729

CID 160941729 (PubChem CID 160941729) has the molecular formula C28H31FN2O6 and a molecular weight of 510.56 g/mol.

Molecular Properties

Compound NameCID 160941729
PubChem CID160941729
Molecular FormulaC28H31FN2O6
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name—
SMILESCC(C)(C)OC(=O)CC1=NC2(CO1)c1cc(CC(=O)c3ccc(F)cn3)ccc1OC(C)(C)C21COC1
InChIInChI=1S/C28H31FN2O6/c1-25(2,3)37-24(33)12-23-31-28(16-35-23)19-10-17(11-21(32)20-8-7-18(29)13-30-20)6-9-22(19)36-26(4,5)27(28)14-34-15-27/h6-10,13H,11-12,14-16H2,1-5H3
InChIKeySUPDIEDWKSXWDM-UHFFFAOYSA-N
XLogP4.19
TPSA96.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 160941729?
The IUPAC name of CID 160941729 (CID 160941729) is not available.
What is the SMILES notation for CID 160941729?
The canonical SMILES for CID 160941729 is CC(C)(C)OC(=O)CC1=NC2(CO1)c1cc(CC(=O)c3ccc(F)cn3)ccc1OC(C)(C)C21COC1.
What is the InChIKey of CID 160941729?
The InChIKey is SUPDIEDWKSXWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O6/c1-25(2,3)37-24(33)12-23-31-28(16-35-23)19-10-17(11-21(32)20-8-7-18(29)13-30-20)6-9-22(19)36-26(4,5)27(28)14-34-15-27/h6-10,13H,11-12,14-16H2,1-5H3.
What are the key properties of CID 160941729?
CID 160941729 has a molecular weight of 510.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160941729 is sourced from PubChem (CID 160941729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).