3-fluoro-10-(3-hydroxyphenyl)-4,13-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C21H18FN3O3 — CID 25222291

IUPAC3-fluoro-10-(3-hydroxyphenyl)-4,13-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCc1ccc2[nH]c3c(c2c1F)CC1C(=O)N(C)C(=O)N1C3c1cccc(O)c1
InChIInChI=1S/C21H18FN3O3/c1-10-6-7-14-16(17(10)22)13-9-15-20(27)24(2)21(28)25(15)19(18(13)23-14)11-4-3-5-12(26)8-11/h3-8,15,19,23,26H,9H2,1-2H3
InChIKeyNYAIPJWIFNRZRA-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.23
Rot. Bonds1

About 3-fluoro-10-(3-hydroxyphenyl)-4,13-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

3-fluoro-10-(3-hydroxyphenyl)-4,13-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 25222291) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 3-fluoro-10-(3-hydroxyphenyl)-4,13-dimethyl-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 Name3-fluoro-10-(3-hydroxyphenyl)-4,13-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID25222291
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name3-fluoro-10-(3-hydroxyphenyl)-4,13-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCc1ccc2[nH]c3c(c2c1F)CC1C(=O)N(C)C(=O)N1C3c1cccc(O)c1
InChIInChI=1S/C21H18FN3O3/c1-10-6-7-14-16(17(10)22)13-9-15-20(27)24(2)21(28)25(15)19(18(13)23-14)11-4-3-5-12(26)8-11/h3-8,15,19,23,26H,9H2,1-2H3
InChIKeyNYAIPJWIFNRZRA-UHFFFAOYSA-N
XLogP3.23
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-10-(3-hydroxyphenyl)-4,13-dimethyl-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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-10-(3-hydroxyphenyl)-4,13-dimethyl-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 3-fluoro-10-(3-hydroxyphenyl)-4,13-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 25222291) is 3-fluoro-10-(3-hydroxyphenyl)-4,13-dimethyl-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 3-fluoro-10-(3-hydroxyphenyl)-4,13-dimethyl-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 3-fluoro-10-(3-hydroxyphenyl)-4,13-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is Cc1ccc2[nH]c3c(c2c1F)CC1C(=O)N(C)C(=O)N1C3c1cccc(O)c1.
What is the InChIKey of 3-fluoro-10-(3-hydroxyphenyl)-4,13-dimethyl-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 NYAIPJWIFNRZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-10-6-7-14-16(17(10)22)13-9-15-20(27)24(2)21(28)25(15)19(18(13)23-14)11-4-3-5-12(26)8-11/h3-8,15,19,23,26H,9H2,1-2H3.
What are the key properties of 3-fluoro-10-(3-hydroxyphenyl)-4,13-dimethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
3-fluoro-10-(3-hydroxyphenyl)-4,13-dimethyl-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 379.39 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-10-(3-hydroxyphenyl)-4,13-dimethyl-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 25222291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).