CID 71077828

C24H23F2N3O5 — CID 71077828

IUPAC—
SMILESN#Cc1cccc(-c2ccc3c(c2)[C@@]2(C[C@@]4(CCCOC4)O3)OC(N)=NCC2(F)F)c1.O=CO
InChIInChI=1S/C23H21F2N3O3.CH2O2/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;2-1-3/h1,3-6,9-10H,2,7-8,12-14H2,(H2,27,28);1H,(H,2,3)/t21-,22-;/m1./s1
InChIKeyGTZILRDAKGTSEB-HLUKFBSCSA-N
MW471.46 g/mol
LogP3.43
Rot. Bonds1

About CID 71077828

CID 71077828 (PubChem CID 71077828) has the molecular formula C24H23F2N3O5 and a molecular weight of 471.46 g/mol.

Molecular Properties

Compound NameCID 71077828
PubChem CID71077828
Molecular FormulaC24H23F2N3O5
Molecular Weight471.46 g/mol
Exact Mass471.16
IUPAC Name—
SMILESN#Cc1cccc(-c2ccc3c(c2)[C@@]2(C[C@@]4(CCCOC4)O3)OC(N)=NCC2(F)F)c1.O=CO
InChIInChI=1S/C23H21F2N3O3.CH2O2/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;2-1-3/h1,3-6,9-10H,2,7-8,12-14H2,(H2,27,28);1H,(H,2,3)/t21-,22-;/m1./s1
InChIKeyGTZILRDAKGTSEB-HLUKFBSCSA-N
XLogP3.43
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 71077828?
The IUPAC name of CID 71077828 (CID 71077828) is not available.
What is the SMILES notation for CID 71077828?
The canonical SMILES for CID 71077828 is N#Cc1cccc(-c2ccc3c(c2)[C@@]2(C[C@@]4(CCCOC4)O3)OC(N)=NCC2(F)F)c1.O=CO.
What is the InChIKey of CID 71077828?
The InChIKey is GTZILRDAKGTSEB-HLUKFBSCSA-N. The full InChI is InChI=1S/C23H21F2N3O3.CH2O2/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;2-1-3/h1,3-6,9-10H,2,7-8,12-14H2,(H2,27,28);1H,(H,2,3)/t21-,22-;/m1./s1.
What are the key properties of CID 71077828?
CID 71077828 has a molecular weight of 471.46 g/mol, XLogP of 3.43, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71077828 is sourced from PubChem (CID 71077828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).