(5S)-2-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C39H33FN4O — CID 122588771

IUPAC(5S)-2-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(c2ccc3c(c2)c(-c2ccc(F)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@]12CCNC2
InChIInChI=1S/C39H33FN4O/c40-32-18-16-28(17-19-32)36-34-26-33(43-25-23-38(37(43)45)22-24-41-27-38)20-21-35(34)44(42-36)39(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-21,26,41H,22-25,27H2/t38-/m0/s1
InChIKeyRHEZWBNLGJPVLK-LHEWISCISA-N
MW592.72 g/mol
LogP7.40
Rot. Bonds6

About (5S)-2-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 122588771) has the molecular formula C39H33FN4O and a molecular weight of 592.72 g/mol. Its IUPAC name is (5S)-2-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID122588771
Molecular FormulaC39H33FN4O
Molecular Weight592.72 g/mol
Exact Mass592.26
IUPAC Name(5S)-2-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(c2ccc3c(c2)c(-c2ccc(F)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@]12CCNC2
InChIInChI=1S/C39H33FN4O/c40-32-18-16-28(17-19-32)36-34-26-33(43-25-23-38(37(43)45)22-24-41-27-38)20-21-35(34)44(42-36)39(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-21,26,41H,22-25,27H2/t38-/m0/s1
InChIKeyRHEZWBNLGJPVLK-LHEWISCISA-N
XLogP7.40
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 122588771) is (5S)-2-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is O=C1N(c2ccc3c(c2)c(-c2ccc(F)cc2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@]12CCNC2.
What is the InChIKey of (5S)-2-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is RHEZWBNLGJPVLK-LHEWISCISA-N. The full InChI is InChI=1S/C39H33FN4O/c40-32-18-16-28(17-19-32)36-34-26-33(43-25-23-38(37(43)45)22-24-41-27-38)20-21-35(34)44(42-36)39(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-21,26,41H,22-25,27H2/t38-/m0/s1.
What are the key properties of (5S)-2-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 592.72 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-(4-fluorophenyl)-1-tritylindazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 122588771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).