13-[3-[ethyl(methyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C27H31FN4O4 — CID 68943451

IUPAC13-[3-[ethyl(methyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCN(C)CCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4cc(F)c(OC)cc4c3CC2(C)C1=O
InChIInChI=1S/C27H31FN4O4/c1-5-30(3)10-7-11-31-25(34)27(2)15-19-18-13-22(36-4)20(28)14-21(18)29-23(19)24(32(27)26(31)35)16-8-6-9-17(33)12-16/h6,8-9,12-14,24,29,33H,5,7,10-11,15H2,1-4H3
InChIKeyFGNCPUGVEUTACH-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.03
Rot. Bonds7

About 13-[3-[ethyl(methyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

13-[3-[ethyl(methyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 68943451) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 13-[3-[ethyl(methyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name13-[3-[ethyl(methyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID68943451
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name13-[3-[ethyl(methyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCN(C)CCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4cc(F)c(OC)cc4c3CC2(C)C1=O
InChIInChI=1S/C27H31FN4O4/c1-5-30(3)10-7-11-31-25(34)27(2)15-19-18-13-22(36-4)20(28)14-21(18)29-23(19)24(32(27)26(31)35)16-8-6-9-17(33)12-16/h6,8-9,12-14,24,29,33H,5,7,10-11,15H2,1-4H3
InChIKeyFGNCPUGVEUTACH-UHFFFAOYSA-N
XLogP4.03
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-[3-[ethyl(methyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-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

(10R,15S)-13-(2-bromoethyl)-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 68937279
5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-(2-piperidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 68940857
13-[2-[ethyl(methyl)amino]ethyl]-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 68940447
4-chloro-13-[3-[ethyl(2-hydroxyethyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 68943551
13-[3-(diethylamino)propyl]-3-fluoro-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 68997862
3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[3-[methyl(prop-2-enyl)amino]propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68946554
4-chloro-13-[3-(diethylamino)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 68941022
4-ethoxy-13-[3-[2-hydroxyethyl(methyl)amino]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 68997552
(10S,15R)-13-[2-(dimethylamino)ethyl]-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 68941510
(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
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
(10R,15S)-4-ethoxy-13-[3-[ethyl(methyl)amino]propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 89337793

Frequently Asked Questions

What is the IUPAC name of 13-[3-[ethyl(methyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-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 13-[3-[ethyl(methyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 68943451) is 13-[3-[ethyl(methyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-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 13-[3-[ethyl(methyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-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 13-[3-[ethyl(methyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is CCN(C)CCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4cc(F)c(OC)cc4c3CC2(C)C1=O.
What is the InChIKey of 13-[3-[ethyl(methyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is FGNCPUGVEUTACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-5-30(3)10-7-11-31-25(34)27(2)15-19-18-13-22(36-4)20(28)14-21(18)29-23(19)24(32(27)26(31)35)16-8-6-9-17(33)12-16/h6,8-9,12-14,24,29,33H,5,7,10-11,15H2,1-4H3.
What are the key properties of 13-[3-[ethyl(methyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
13-[3-[ethyl(methyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-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 494.57 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-[ethyl(methyl)amino]propyl]-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-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 68943451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).