CID 123833644

C22H24F2N5O5+ — CID 123833644

IUPAC—
SMILESC[n+]1cc(C(=O)Nc2ccc3c(c2)C2(COC(N)=N2)C2(COC2)C(C)(C)O3)ncc1OC(F)F
InChIInChI=1S/C22H23F2N5O5/c1-20(2)21(9-31-10-21)22(11-32-19(25)28-22)13-6-12(4-5-15(13)34-20)27-17(30)14-8-29(3)16(7-26-14)33-18(23)24/h4-8,18H,9-11H2,1-3H3,(H2-,25,27,28,30)/p+1
InChIKeyRRIJLVPQAGXZOU-UHFFFAOYSA-O
MW476.46 g/mol
LogP1.49
Rot. Bonds4

About CID 123833644

CID 123833644 (PubChem CID 123833644) has the molecular formula C22H24F2N5O5+ and a molecular weight of 476.46 g/mol.

Molecular Properties

Compound NameCID 123833644
PubChem CID123833644
Molecular FormulaC22H24F2N5O5+
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC Name—
SMILESC[n+]1cc(C(=O)Nc2ccc3c(c2)C2(COC(N)=N2)C2(COC2)C(C)(C)O3)ncc1OC(F)F
InChIInChI=1S/C22H23F2N5O5/c1-20(2)21(9-31-10-21)22(11-32-19(25)28-22)13-6-12(4-5-15(13)34-20)27-17(30)14-8-29(3)16(7-26-14)33-18(23)24/h4-8,18H,9-11H2,1-3H3,(H2-,25,27,28,30)/p+1
InChIKeyRRIJLVPQAGXZOU-UHFFFAOYSA-O
XLogP1.49
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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N-[3-(2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]oxazin-7a-yl)-4-fluorophenyl]-5-ethoxypyrazine-2-carboxamide
CID 123520039

Frequently Asked Questions

What is the IUPAC name of CID 123833644?
The IUPAC name of CID 123833644 (CID 123833644) is not available.
What is the SMILES notation for CID 123833644?
The canonical SMILES for CID 123833644 is C[n+]1cc(C(=O)Nc2ccc3c(c2)C2(COC(N)=N2)C2(COC2)C(C)(C)O3)ncc1OC(F)F.
What is the InChIKey of CID 123833644?
The InChIKey is RRIJLVPQAGXZOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23F2N5O5/c1-20(2)21(9-31-10-21)22(11-32-19(25)28-22)13-6-12(4-5-15(13)34-20)27-17(30)14-8-29(3)16(7-26-14)33-18(23)24/h4-8,18H,9-11H2,1-3H3,(H2-,25,27,28,30)/p+1.
What are the key properties of CID 123833644?
CID 123833644 has a molecular weight of 476.46 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123833644 is sourced from PubChem (CID 123833644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).