4-fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C24H19FN4O2S — CID 71610581

IUPAC4-fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCc1nc(-c2ccccc2)sc1Cn1c2c(c3cc(F)ccc31)CC1C(=O)NC(=O)N1C2
InChIInChI=1S/C24H19FN4O2S/c1-13-21(32-23(26-13)14-5-3-2-4-6-14)12-28-18-8-7-15(25)9-16(18)17-10-19-22(30)27-24(31)29(19)11-20(17)28/h2-9,19H,10-12H2,1H3,(H,27,30,31)
InChIKeyMOXJFADYUDTPIY-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.24
Rot. Bonds3

About 4-fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

4-fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 71610581) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name4-fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID71610581
Molecular FormulaC24H19FN4O2S
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC Name4-fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCc1nc(-c2ccccc2)sc1Cn1c2c(c3cc(F)ccc31)CC1C(=O)NC(=O)N1C2
InChIInChI=1S/C24H19FN4O2S/c1-13-21(32-23(26-13)14-5-3-2-4-6-14)12-28-18-8-7-15(25)9-16(18)17-10-19-22(30)27-24(31)29(19)11-20(17)28/h2-9,19H,10-12H2,1H3,(H,27,30,31)
InChIKeyMOXJFADYUDTPIY-UHFFFAOYSA-N
XLogP4.24
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione with MolForge

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Related Compounds

cis-1,2-Diaminocyclohexane derivative, 8o
CID 44520918
(11as)-6-(4-Fluorobenzyl)-5,6,11,11a-Tetrahydro-1h-Imidazo[1',5':1,6]pyrido[3,4-B]indole-1,3(2h)-Dione
CID 91936959
(10R,15R)-13-ethyl-10-(5-ethylthiophen-2-yl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 141737648
(10S,15R)-13-ethyl-10-(5-ethylthiophen-2-yl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 141737657
(10S,15S)-13-ethyl-10-(3-methylthiophen-2-yl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 141737666
(10S,15S)-13-butyl-10-(5-ethylthiophen-2-yl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 141737667
(10S,15R)-13-butyl-10-(5-ethylthiophen-2-yl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 141737674
(10S,15S)-13-ethyl-10-(5-ethylthiophen-2-yl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 141737690
(10R,15S)-13-ethyl-10-(5-ethylthiophen-2-yl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 141737699
2-[4-ethyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4286487
(10R,15R)-13-butyl-10-thiophen-3-yl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 10915873
(10S,15S)-10-(5-bromothiophen-2-yl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 71530755

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of 4-fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 71610581) is 4-fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for 4-fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for 4-fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is Cc1nc(-c2ccccc2)sc1Cn1c2c(c3cc(F)ccc31)CC1C(=O)NC(=O)N1C2.
What is the InChIKey of 4-fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is MOXJFADYUDTPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-13-21(32-23(26-13)14-5-3-2-4-6-14)12-28-18-8-7-15(25)9-16(18)17-10-19-22(30)27-24(31)29(19)11-20(17)28/h2-9,19H,10-12H2,1H3,(H,27,30,31).
What are the key properties of 4-fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
4-fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 446.51 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-8-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 71610581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).