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

C27H28F2N4O5 — CID 68946245

IUPAC4-(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
SMILESCC12Cc3c([nH]c4ccc(OC(F)F)cc34)C(c3cccc(O)c3)N1C(=O)N(CCN1CCOCC1)C2=O
InChIInChI=1S/C27H28F2N4O5/c1-27-15-20-19-14-18(38-25(28)29)5-6-21(19)30-22(20)23(16-3-2-4-17(34)13-16)33(27)26(36)32(24(27)35)8-7-31-9-11-37-12-10-31/h2-6,13-14,23,25,30,34H,7-12,15H2,1H3
InChIKeyXJFCDJQGBXUKGY-UHFFFAOYSA-N
MW526.54 g/mol
LogP3.48
Rot. Bonds6

About 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

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 (PubChem CID 68946245) has the molecular formula C27H28F2N4O5 and a molecular weight of 526.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID68946245
Molecular FormulaC27H28F2N4O5
Molecular Weight526.54 g/mol
Exact Mass526.20
IUPAC Name4-(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
SMILESCC12Cc3c([nH]c4ccc(OC(F)F)cc34)C(c3cccc(O)c3)N1C(=O)N(CCN1CCOCC1)C2=O
InChIInChI=1S/C27H28F2N4O5/c1-27-15-20-19-14-18(38-25(28)29)5-6-21(19)30-22(20)23(16-3-2-4-17(34)13-16)33(27)26(36)32(24(27)35)8-7-31-9-11-37-12-10-31/h2-6,13-14,23,25,30,34H,7-12,15H2,1H3
InChIKeyXJFCDJQGBXUKGY-UHFFFAOYSA-N
XLogP3.48
TPSA98.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 53.48
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 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 with MolForge

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Related Compounds

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
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
4-chloro-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 68941938
4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-(3-morpholin-4-ylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68945062
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
(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
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-(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
(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
(10R,15S)-13-[2-(azetidin-1-yl)ethyl]-4-ethoxy-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 68941767
13-[2-(azetidin-1-yl)ethyl]-4-chloro-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 68943114
13-[2-(azepan-1-yl)ethyl]-4-bromo-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 68945422

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12Cc3c([nH]c4ccc(OC(F)F)cc34)C(c3cccc(O)c3)N1C(=O)N(CCN1CCOCC1)C2=O.
What is the InChIKey of 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?
The InChIKey is XJFCDJQGBXUKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O5/c1-27-15-20-19-14-18(38-25(28)29)5-6-21(19)30-22(20)23(16-3-2-4-17(34)13-16)33(27)26(36)32(24(27)35)8-7-31-9-11-37-12-10-31/h2-6,13-14,23,25,30,34H,7-12,15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 526.54 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68946245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).