(15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C21H18FN3O2 — CID 122535055

IUPAC(15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O
InChIInChI=1S/C21H18FN3O2/c1-23-20(26)18-10-16-15-4-2-3-5-17(15)24(19(16)12-25(18)21(23)27)11-13-6-8-14(22)9-7-13/h2-9,18H,10-12H2,1H3/t18-/m0/s1
InChIKeyRTEXOURAOOIMAR-SFHVURJKSA-N
MW363.39 g/mol
LogP3.15
Rot. Bonds2

About (15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

(15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 122535055) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is (15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name(15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID122535055
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC Name(15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O
InChIInChI=1S/C21H18FN3O2/c1-23-20(26)18-10-16-15-4-2-3-5-17(15)24(19(16)12-25(18)21(23)27)11-13-6-8-14(22)9-7-13/h2-9,18H,10-12H2,1H3/t18-/m0/s1
InChIKeyRTEXOURAOOIMAR-SFHVURJKSA-N
XLogP3.15
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The IUPAC name of (15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 122535055) is (15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.
What is the SMILES notation for (15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The canonical SMILES for (15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is CN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.
What is the InChIKey of (15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is RTEXOURAOOIMAR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-23-20(26)18-10-16-15-4-2-3-5-17(15)24(19(16)12-25(18)21(23)27)11-13-6-8-14(22)9-7-13/h2-9,18H,10-12H2,1H3/t18-/m0/s1.
What are the key properties of (15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 363.39 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 122535055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).