CID 90873664

C21H27FN10O2 — CID 90873664

IUPAC—
SMILESCC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCNC1.N/N=N/N=N/N
InChIInChI=1S/C21H23FN4O2.H4N6/c1-13(27)21(9-10-23-12-21)20(28)24-16-7-8-18-17(11-16)19(25-26(18)2)14-3-5-15(22)6-4-14;1-3-5-6-4-2/h3-8,11,13,23,27H,9-10,12H2,1-2H3,(H,24,28);(H2,1,4,5)(H2,2,3,6)
InChIKeyUNEBOPODGPENCO-UHFFFAOYSA-N
MW470.51 g/mol
LogP2.23
Rot. Bonds5

About CID 90873664

CID 90873664 (PubChem CID 90873664) has the molecular formula C21H27FN10O2 and a molecular weight of 470.51 g/mol.

Molecular Properties

Compound NameCID 90873664
PubChem CID90873664
Molecular FormulaC21H27FN10O2
Molecular Weight470.51 g/mol
Exact Mass470.23
IUPAC Name—
SMILESCC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCNC1.N/N=N/N=N/N
InChIInChI=1S/C21H23FN4O2.H4N6/c1-13(27)21(9-10-23-12-21)20(28)24-16-7-8-18-17(11-16)19(25-26(18)2)14-3-5-15(22)6-4-14;1-3-5-6-4-2/h3-8,11,13,23,27H,9-10,12H2,1-2H3,(H,24,28);(H2,1,4,5)(H2,2,3,6)
InChIKeyUNEBOPODGPENCO-UHFFFAOYSA-N
XLogP2.23
TPSA180.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90873664?
The IUPAC name of CID 90873664 (CID 90873664) is not available.
What is the SMILES notation for CID 90873664?
The canonical SMILES for CID 90873664 is CC(O)C1(C(=O)Nc2ccc3c(c2)c(-c2ccc(F)cc2)nn3C)CCNC1.N/N=N/N=N/N.
What is the InChIKey of CID 90873664?
The InChIKey is UNEBOPODGPENCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2.H4N6/c1-13(27)21(9-10-23-12-21)20(28)24-16-7-8-18-17(11-16)19(25-26(18)2)14-3-5-15(22)6-4-14;1-3-5-6-4-2/h3-8,11,13,23,27H,9-10,12H2,1-2H3,(H,24,28);(H2,1,4,5)(H2,2,3,6).
What are the key properties of CID 90873664?
CID 90873664 has a molecular weight of 470.51 g/mol, XLogP of 2.23, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90873664 is sourced from PubChem (CID 90873664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).