(10R,15S)-10-cyclohexyl-13-(3-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C25H24FN3O2 — CID 101451510

IUPAC(10R,15S)-10-cyclohexyl-13-(3-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CCCCC3)N2C(=O)N1c1cccc(F)c1
InChIInChI=1S/C25H24FN3O2/c26-16-9-6-10-17(13-16)28-24(30)21-14-19-18-11-4-5-12-20(18)27-22(19)23(29(21)25(28)31)15-7-2-1-3-8-15/h4-6,9-13,15,21,23,27H,1-3,7-8,14H2/t21-,23+/m0/s1
InChIKeyXFTHAFZXQHSKKI-JTHBVZDNSA-N
MW417.48 g/mol
LogP5.32
Rot. Bonds2

About (10R,15S)-10-cyclohexyl-13-(3-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

(10R,15S)-10-cyclohexyl-13-(3-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 101451510) has the molecular formula C25H24FN3O2 and a molecular weight of 417.48 g/mol. Its IUPAC name is (10R,15S)-10-cyclohexyl-13-(3-fluorophenyl)-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(10R,15S)-10-cyclohexyl-13-(3-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID101451510
Molecular FormulaC25H24FN3O2
Molecular Weight417.48 g/mol
Exact Mass417.19
IUPAC Name(10R,15S)-10-cyclohexyl-13-(3-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CCCCC3)N2C(=O)N1c1cccc(F)c1
InChIInChI=1S/C25H24FN3O2/c26-16-9-6-10-17(13-16)28-24(30)21-14-19-18-11-4-5-12-20(18)27-22(19)23(29(21)25(28)31)15-7-2-1-3-8-15/h4-6,9-13,15,21,23,27H,1-3,7-8,14H2/t21-,23+/m0/s1
InChIKeyXFTHAFZXQHSKKI-JTHBVZDNSA-N
XLogP5.32
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (10R,15S)-10-cyclohexyl-13-(3-fluorophenyl)-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 (10R,15S)-10-cyclohexyl-13-(3-fluorophenyl)-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 (10R,15S)-10-cyclohexyl-13-(3-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 101451510) is (10R,15S)-10-cyclohexyl-13-(3-fluorophenyl)-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 (10R,15S)-10-cyclohexyl-13-(3-fluorophenyl)-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 (10R,15S)-10-cyclohexyl-13-(3-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CCCCC3)N2C(=O)N1c1cccc(F)c1.
What is the InChIKey of (10R,15S)-10-cyclohexyl-13-(3-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is XFTHAFZXQHSKKI-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H24FN3O2/c26-16-9-6-10-17(13-16)28-24(30)21-14-19-18-11-4-5-12-20(18)27-22(19)23(29(21)25(28)31)15-7-2-1-3-8-15/h4-6,9-13,15,21,23,27H,1-3,7-8,14H2/t21-,23+/m0/s1.
What are the key properties of (10R,15S)-10-cyclohexyl-13-(3-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(10R,15S)-10-cyclohexyl-13-(3-fluorophenyl)-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 417.48 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-10-cyclohexyl-13-(3-fluorophenyl)-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 101451510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).