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

C27H28F3N5O4 — CID 25222074

IUPAC10-(3-hydroxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCN1CCN(CCN2C(=O)C3Cc4c([nH]c5ccc(OC(F)(F)F)cc45)C(c4cccc(O)c4)N3C2=O)CC1
InChIInChI=1S/C27H28F3N5O4/c1-32-7-9-33(10-8-32)11-12-34-25(37)22-15-20-19-14-18(39-27(28,29)30)5-6-21(19)31-23(20)24(35(22)26(34)38)16-3-2-4-17(36)13-16/h2-6,13-14,22,24,31,36H,7-12,15H2,1H3
InChIKeyPKSQPBKWOXSWGF-UHFFFAOYSA-N
MW543.55 g/mol
LogP3.30
Rot. Bonds5

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

10-(3-hydroxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 25222074) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is 10-(3-hydroxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)-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 Name10-(3-hydroxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID25222074
Molecular FormulaC27H28F3N5O4
Molecular Weight543.55 g/mol
Exact Mass543.21
IUPAC Name10-(3-hydroxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCN1CCN(CCN2C(=O)C3Cc4c([nH]c5ccc(OC(F)(F)F)cc45)C(c4cccc(O)c4)N3C2=O)CC1
InChIInChI=1S/C27H28F3N5O4/c1-32-7-9-33(10-8-32)11-12-34-25(37)22-15-20-19-14-18(39-27(28,29)30)5-6-21(19)31-23(20)24(35(22)26(34)38)16-3-2-4-17(36)13-16/h2-6,13-14,22,24,31,36H,7-12,15H2,1H3
InChIKeyPKSQPBKWOXSWGF-UHFFFAOYSA-N
XLogP3.30
TPSA92.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-(3-hydroxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)-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 10-(3-hydroxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)-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 10-(3-hydroxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 25222074) is 10-(3-hydroxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)-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 10-(3-hydroxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)-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 10-(3-hydroxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CN1CCN(CCN2C(=O)C3Cc4c([nH]c5ccc(OC(F)(F)F)cc45)C(c4cccc(O)c4)N3C2=O)CC1.
What is the InChIKey of 10-(3-hydroxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)-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 PKSQPBKWOXSWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c1-32-7-9-33(10-8-32)11-12-34-25(37)22-15-20-19-14-18(39-27(28,29)30)5-6-21(19)31-23(20)24(35(22)26(34)38)16-3-2-4-17(36)13-16/h2-6,13-14,22,24,31,36H,7-12,15H2,1H3.
What are the key properties of 10-(3-hydroxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
10-(3-hydroxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)-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 543.55 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-hydroxyphenyl)-13-[2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethoxy)-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 25222074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).