CID 90056474

C22H21FN2O3 — CID 90056474

IUPAC—
SMILESNC1=NC2(CO1)c1cc(-c3ccccc3F)ccc1OC1(CCC1)C21COC1
InChIInChI=1S/C22H21FN2O3/c23-17-5-2-1-4-15(17)14-6-7-18-16(10-14)22(13-27-19(24)25-22)20(11-26-12-20)21(28-18)8-3-9-21/h1-2,4-7,10H,3,8-9,11-13H2,(H2,24,25)
InChIKeyPQPCAOQHCPZEDG-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.36
Rot. Bonds1

About CID 90056474

CID 90056474 (PubChem CID 90056474) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol.

Molecular Properties

Compound NameCID 90056474
PubChem CID90056474
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name—
SMILESNC1=NC2(CO1)c1cc(-c3ccccc3F)ccc1OC1(CCC1)C21COC1
InChIInChI=1S/C22H21FN2O3/c23-17-5-2-1-4-15(17)14-6-7-18-16(10-14)22(13-27-19(24)25-22)20(11-26-12-20)21(28-18)8-3-9-21/h1-2,4-7,10H,3,8-9,11-13H2,(H2,24,25)
InChIKeyPQPCAOQHCPZEDG-UHFFFAOYSA-N
XLogP3.36
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 90056474?
The IUPAC name of CID 90056474 (CID 90056474) is not available.
What is the SMILES notation for CID 90056474?
The canonical SMILES for CID 90056474 is NC1=NC2(CO1)c1cc(-c3ccccc3F)ccc1OC1(CCC1)C21COC1.
What is the InChIKey of CID 90056474?
The InChIKey is PQPCAOQHCPZEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c23-17-5-2-1-4-15(17)14-6-7-18-16(10-14)22(13-27-19(24)25-22)20(11-26-12-20)21(28-18)8-3-9-21/h1-2,4-7,10H,3,8-9,11-13H2,(H2,24,25).
What are the key properties of CID 90056474?
CID 90056474 has a molecular weight of 380.42 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90056474 is sourced from PubChem (CID 90056474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).