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

C20H16FN3O2 — CID 91936959

IUPAC(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESO=C1NC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C20H16FN3O2/c21-13-7-5-12(6-8-13)10-23-16-4-2-1-3-14(16)15-9-17-19(25)22-20(26)24(17)11-18(15)23/h1-8,17H,9-11H2,(H,22,25,26)/t17-/m0/s1
InChIKeyLRGAZQBFSHLAGN-KRWDZBQOSA-N
MW349.37 g/mol
LogP2.81
Rot. Bonds2

About (15S)-8-[(4-fluorophenyl)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]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 91936959) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is (15S)-8-[(4-fluorophenyl)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]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID91936959
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name(15S)-8-[(4-fluorophenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESO=C1NC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C20H16FN3O2/c21-13-7-5-12(6-8-13)10-23-16-4-2-1-3-14(16)15-9-17-19(25)22-20(26)24(17)11-18(15)23/h1-8,17H,9-11H2,(H,22,25,26)/t17-/m0/s1
InChIKeyLRGAZQBFSHLAGN-KRWDZBQOSA-N
XLogP2.81
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (15S)-8-[(4-fluorophenyl)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]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 91936959) is (15S)-8-[(4-fluorophenyl)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]-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]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is O=C1NC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(F)cc3)C[C@@H]12.
What is the InChIKey of (15S)-8-[(4-fluorophenyl)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 LRGAZQBFSHLAGN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H16FN3O2/c21-13-7-5-12(6-8-13)10-23-16-4-2-1-3-14(16)15-9-17-19(25)22-20(26)24(17)11-18(15)23/h1-8,17H,9-11H2,(H,22,25,26)/t17-/m0/s1.
What are the key properties of (15S)-8-[(4-fluorophenyl)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]-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 349.37 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-8-[(4-fluorophenyl)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 91936959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).