5-fluoro-10-(3-hydroxyphenyl)-4-(2-methoxyethoxy)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C28H31FN4O6 — CID 25221280

IUPAC5-fluoro-10-(3-hydroxyphenyl)-4-(2-methoxyethoxy)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCOCCOc1cc2c3c([nH]c2cc1F)C(c1cccc(O)c1)N1C(=O)N(CCN2CCOCC2)C(=O)C1C3
InChIInChI=1S/C28H31FN4O6/c1-37-11-12-39-24-15-19-20-14-23-27(35)32(6-5-31-7-9-38-10-8-31)28(36)33(23)26(17-3-2-4-18(34)13-17)25(20)30-22(19)16-21(24)29/h2-4,13,15-16,23,26,30,34H,5-12,14H2,1H3
InChIKeyFAMWHGMTPBOGGA-UHFFFAOYSA-N
MW538.58 g/mol
LogP2.65
Rot. Bonds8

About 5-fluoro-10-(3-hydroxyphenyl)-4-(2-methoxyethoxy)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

5-fluoro-10-(3-hydroxyphenyl)-4-(2-methoxyethoxy)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 25221280) has the molecular formula C28H31FN4O6 and a molecular weight of 538.58 g/mol. Its IUPAC name is 5-fluoro-10-(3-hydroxyphenyl)-4-(2-methoxyethoxy)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name5-fluoro-10-(3-hydroxyphenyl)-4-(2-methoxyethoxy)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID25221280
Molecular FormulaC28H31FN4O6
Molecular Weight538.58 g/mol
Exact Mass538.22
IUPAC Name5-fluoro-10-(3-hydroxyphenyl)-4-(2-methoxyethoxy)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCOCCOc1cc2c3c([nH]c2cc1F)C(c1cccc(O)c1)N1C(=O)N(CCN2CCOCC2)C(=O)C1C3
InChIInChI=1S/C28H31FN4O6/c1-37-11-12-39-24-15-19-20-14-23-27(35)32(6-5-31-7-9-38-10-8-31)28(36)33(23)26(17-3-2-4-18(34)13-17)25(20)30-22(19)16-21(24)29/h2-4,13,15-16,23,26,30,34H,5-12,14H2,1H3
InChIKeyFAMWHGMTPBOGGA-UHFFFAOYSA-N
XLogP2.65
TPSA107.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-fluoro-10-(3-hydroxyphenyl)-4-(2-methoxyethoxy)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione with MolForge

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Related Compounds

(3-hydroxypyrrolidin-1-yl)(5-(1-isopropylpiperidin-4-yloxy)-1H-indol-2-yl)methanone
CID 11566918
Eg5 Inhibitor V, trans-24
CID 11553595
Justine
CID 402923
(10S,15R)-13-benzyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 6568963
Phosphodiesterase V Inhibitor II
CID 9844109
(10S,15R)-13-ethyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 10937652
(10R,15S)-13-butyl-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 10960093
(10S,15R)-10-(4-methoxyphenyl)-13-(2-pyridin-2-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 10972451
(10S,15R)-13-Butyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 11003969
(10S,15R)-10-(4-methoxyphenyl)-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 11026643
(10S,15R)-13-[2-(dimethylamino)ethyl]-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 11101828
(10S,15R)-13-cyclohexyl-10-(4-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 11732723

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-10-(3-hydroxyphenyl)-4-(2-methoxyethoxy)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The IUPAC name of 5-fluoro-10-(3-hydroxyphenyl)-4-(2-methoxyethoxy)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 25221280) is 5-fluoro-10-(3-hydroxyphenyl)-4-(2-methoxyethoxy)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.
What is the SMILES notation for 5-fluoro-10-(3-hydroxyphenyl)-4-(2-methoxyethoxy)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The canonical SMILES for 5-fluoro-10-(3-hydroxyphenyl)-4-(2-methoxyethoxy)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is COCCOc1cc2c3c([nH]c2cc1F)C(c1cccc(O)c1)N1C(=O)N(CCN2CCOCC2)C(=O)C1C3.
What is the InChIKey of 5-fluoro-10-(3-hydroxyphenyl)-4-(2-methoxyethoxy)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is FAMWHGMTPBOGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O6/c1-37-11-12-39-24-15-19-20-14-23-27(35)32(6-5-31-7-9-38-10-8-31)28(36)33(23)26(17-3-2-4-18(34)13-17)25(20)30-22(19)16-21(24)29/h2-4,13,15-16,23,26,30,34H,5-12,14H2,1H3.
What are the key properties of 5-fluoro-10-(3-hydroxyphenyl)-4-(2-methoxyethoxy)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
5-fluoro-10-(3-hydroxyphenyl)-4-(2-methoxyethoxy)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 538.58 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-10-(3-hydroxyphenyl)-4-(2-methoxyethoxy)-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 25221280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).