(2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

C28H24FN3O2 — CID 40824757

IUPAC(2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
SMILESCCc1ccc([C@H]2CN3C(=O)N(c4ccc(F)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C28H24FN3O2/c1-3-17-8-10-18(11-9-17)22-16-31-27(34)32(20-14-12-19(29)13-15-20)26(33)28(31,2)25-24(22)21-6-4-5-7-23(21)30-25/h4-15,22,30H,3,16H2,1-2H3/t22-,28+/m1/s1
InChIKeyWSPZCVJRTVUXPF-DFHRPNOPSA-N
MW453.52 g/mol
LogP5.70
Rot. Bonds3

About (2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

(2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione (PubChem CID 40824757) has the molecular formula C28H24FN3O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is (2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione.

Molecular Properties

Compound Name(2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
PubChem CID40824757
Molecular FormulaC28H24FN3O2
Molecular Weight453.52 g/mol
Exact Mass453.19
IUPAC Name(2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
SMILESCCc1ccc([C@H]2CN3C(=O)N(c4ccc(F)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1
InChIInChI=1S/C28H24FN3O2/c1-3-17-8-10-18(11-9-17)22-16-31-27(34)32(20-14-12-19(29)13-15-20)26(33)28(31,2)25-24(22)21-6-4-5-7-23(21)30-25/h4-15,22,30H,3,16H2,1-2H3/t22-,28+/m1/s1
InChIKeyWSPZCVJRTVUXPF-DFHRPNOPSA-N
XLogP5.70
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione with MolForge

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Related Compounds

(2S,8R)-8-(4-ethylphenyl)-4-(4-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 40824211
8-(4-ethylphenyl)-2-methyl-4-(4-propan-2-ylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 4836728
(2S,8S)-8-(4-ethylphenyl)-2-methyl-4-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 40824839
(2S)-8-(4-ethylphenyl)-4-[4-[hydroxy(oxido)amino]phenyl]-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 163138255
(2S,8R)-4-(2-chlorophenyl)-8-(4-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 40824069
(2S,8S)-4-(2-chlorophenyl)-8-(4-ethylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 40824068
(2S,8R)-8-(2-methoxyphenyl)-2-methyl-4-phenyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 6574878
(2S,8S)-8-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 40824453
(2S,9S)-9-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6573260
(2S,9R)-9-(4-ethylphenyl)-4-(2-methoxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 40824347
4-[(4-fluorophenyl)methyl]-9-(4-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4833936
4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3530714

Frequently Asked Questions

What is the IUPAC name of (2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?
The IUPAC name of (2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione (CID 40824757) is (2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione.
What is the SMILES notation for (2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?
The canonical SMILES for (2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione is CCc1ccc([C@H]2CN3C(=O)N(c4ccc(F)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1.
What is the InChIKey of (2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?
The InChIKey is WSPZCVJRTVUXPF-DFHRPNOPSA-N. The full InChI is InChI=1S/C28H24FN3O2/c1-3-17-8-10-18(11-9-17)22-16-31-27(34)32(20-14-12-19(29)13-15-20)26(33)28(31,2)25-24(22)21-6-4-5-7-23(21)30-25/h4-15,22,30H,3,16H2,1-2H3/t22-,28+/m1/s1.
What are the key properties of (2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione?
(2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione has a molecular weight of 453.52 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R)-8-(4-ethylphenyl)-4-(4-fluorophenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione is sourced from PubChem (CID 40824757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).