CID 71077829

C23H21F2N3O3 — CID 71077829

IUPAC—
SMILESN#Cc1cccc(-c2ccc3c(c2)[C@@]2(C[C@@]4(CCCOC4)O3)OC(N)=NCC2(F)F)c1
InChIInChI=1S/C23H21F2N3O3/c24-23(25)13-28-20(27)31-22(23)12-21(7-2-8-29-14-21)30-19-6-5-17(10-18(19)22)16-4-1-3-15(9-16)11-26/h1,3-6,9-10H,2,7-8,12-14H2,(H2,27,28)/t21-,22-/m1/s1
InChIKeyQYNGYWDOJKPIJX-FGZHOGPDSA-N
MW425.44 g/mol
LogP3.73
Rot. Bonds1

About CID 71077829

CID 71077829 (PubChem CID 71077829) has the molecular formula C23H21F2N3O3 and a molecular weight of 425.44 g/mol.

Molecular Properties

Compound NameCID 71077829
PubChem CID71077829
Molecular FormulaC23H21F2N3O3
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name—
SMILESN#Cc1cccc(-c2ccc3c(c2)[C@@]2(C[C@@]4(CCCOC4)O3)OC(N)=NCC2(F)F)c1
InChIInChI=1S/C23H21F2N3O3/c24-23(25)13-28-20(27)31-22(23)12-21(7-2-8-29-14-21)30-19-6-5-17(10-18(19)22)16-4-1-3-15(9-16)11-26/h1,3-6,9-10H,2,7-8,12-14H2,(H2,27,28)/t21-,22-/m1/s1
InChIKeyQYNGYWDOJKPIJX-FGZHOGPDSA-N
XLogP3.73
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 71077829?
The IUPAC name of CID 71077829 (CID 71077829) is not available.
What is the SMILES notation for CID 71077829?
The canonical SMILES for CID 71077829 is N#Cc1cccc(-c2ccc3c(c2)[C@@]2(C[C@@]4(CCCOC4)O3)OC(N)=NCC2(F)F)c1.
What is the InChIKey of CID 71077829?
The InChIKey is QYNGYWDOJKPIJX-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c24-23(25)13-28-20(27)31-22(23)12-21(7-2-8-29-14-21)30-19-6-5-17(10-18(19)22)16-4-1-3-15(9-16)11-26/h1,3-6,9-10H,2,7-8,12-14H2,(H2,27,28)/t21-,22-/m1/s1.
What are the key properties of CID 71077829?
CID 71077829 has a molecular weight of 425.44 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71077829 is sourced from PubChem (CID 71077829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).