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

C25H26F2N4O4 — CID 68937407

IUPAC4-(difluoromethoxy)-13-[2-(ethylamino)ethyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCCNCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC(F)F)cc4c3CC2(C)C1=O
InChIInChI=1S/C25H26F2N4O4/c1-3-28-9-10-30-22(33)25(2)13-18-17-12-16(35-23(26)27)7-8-19(17)29-20(18)21(31(25)24(30)34)14-5-4-6-15(32)11-14/h4-8,11-12,21,23,28-29,32H,3,9-10,13H2,1-2H3
InChIKeyKXSVATBWEYDBNC-UHFFFAOYSA-N
MW484.50 g/mol
LogP3.75
Rot. Bonds7

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

4-(difluoromethoxy)-13-[2-(ethylamino)ethyl]-10-(3-hydroxyphenyl)-15-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 68937407) has the molecular formula C25H26F2N4O4 and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-(difluoromethoxy)-13-[2-(ethylamino)ethyl]-10-(3-hydroxyphenyl)-15-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-(difluoromethoxy)-13-[2-(ethylamino)ethyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68937407
Molecular FormulaC25H26F2N4O4
Molecular Weight484.50 g/mol
Exact Mass484.19
IUPAC Name4-(difluoromethoxy)-13-[2-(ethylamino)ethyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCCNCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC(F)F)cc4c3CC2(C)C1=O
InChIInChI=1S/C25H26F2N4O4/c1-3-28-9-10-30-22(33)25(2)13-18-17-12-16(35-23(26)27)7-8-19(17)29-20(18)21(31(25)24(30)34)14-5-4-6-15(32)11-14/h4-8,11-12,21,23,28-29,32H,3,9-10,13H2,1-2H3
InChIKeyKXSVATBWEYDBNC-UHFFFAOYSA-N
XLogP3.75
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(difluoromethoxy)-13-[2-(ethylamino)ethyl]-10-(3-hydroxyphenyl)-15-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-[2-(cyclopropylmethylamino)ethyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68945080
4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[2-(2-methylpropylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68937411
13-[2-(diethylamino)ethyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68940665
13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68938746
4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68946245
(15S)-4-ethoxy-13-[3-(ethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 166697655
(10R,15S)-4-(1-fluoroethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[3-(propylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 143528895
(15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 143528837
(10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68939885
10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[3-(prop-2-ynylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 76646891
4-bromo-10-(3-hydroxyphenyl)-13-[2-(2-methoxyethylamino)ethyl]-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68945236
(10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 70971623

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-13-[2-(ethylamino)ethyl]-10-(3-hydroxyphenyl)-15-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-(difluoromethoxy)-13-[2-(ethylamino)ethyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68937407) is 4-(difluoromethoxy)-13-[2-(ethylamino)ethyl]-10-(3-hydroxyphenyl)-15-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-(difluoromethoxy)-13-[2-(ethylamino)ethyl]-10-(3-hydroxyphenyl)-15-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-(difluoromethoxy)-13-[2-(ethylamino)ethyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CCNCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC(F)F)cc4c3CC2(C)C1=O.
What is the InChIKey of 4-(difluoromethoxy)-13-[2-(ethylamino)ethyl]-10-(3-hydroxyphenyl)-15-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 KXSVATBWEYDBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O4/c1-3-28-9-10-30-22(33)25(2)13-18-17-12-16(35-23(26)27)7-8-19(17)29-20(18)21(31(25)24(30)34)14-5-4-6-15(32)11-14/h4-8,11-12,21,23,28-29,32H,3,9-10,13H2,1-2H3.
What are the key properties of 4-(difluoromethoxy)-13-[2-(ethylamino)ethyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
4-(difluoromethoxy)-13-[2-(ethylamino)ethyl]-10-(3-hydroxyphenyl)-15-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 484.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-13-[2-(ethylamino)ethyl]-10-(3-hydroxyphenyl)-15-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 68937407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).