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

C28H31FN4O4 — CID 68946554

IUPAC3-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
SMILESC=CCN(C)CCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC)c(F)c4c3CC2(C)C1=O
InChIInChI=1S/C28H31FN4O4/c1-5-12-31(3)13-7-14-32-26(35)28(2)16-19-22-20(10-11-21(37-4)23(22)29)30-24(19)25(33(28)27(32)36)17-8-6-9-18(34)15-17/h5-6,8-11,15,25,30,34H,1,7,12-14,16H2,2-4H3
InChIKeyMHIKGMIWCAFKCF-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.20
Rot. Bonds8

About 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

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 (PubChem CID 68946554) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID68946554
Molecular FormulaC28H31FN4O4
Molecular Weight506.58 g/mol
Exact Mass506.23
IUPAC Name3-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
SMILESC=CCN(C)CCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC)c(F)c4c3CC2(C)C1=O
InChIInChI=1S/C28H31FN4O4/c1-5-12-31(3)13-7-14-32-26(35)28(2)16-19-22-20(10-11-21(37-4)23(22)29)30-24(19)25(33(28)27(32)36)17-8-6-9-18(34)15-17/h5-6,8-11,15,25,30,34H,1,7,12-14,16H2,2-4H3
InChIKeyMHIKGMIWCAFKCF-UHFFFAOYSA-N
XLogP4.20
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCN(C)CCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC)c(F)c4c3CC2(C)C1=O.
What is the InChIKey of 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?
The InChIKey is MHIKGMIWCAFKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-5-12-31(3)13-7-14-32-26(35)28(2)16-19-22-20(10-11-21(37-4)23(22)29)30-24(19)25(33(28)27(32)36)17-8-6-9-18(34)15-17/h5-6,8-11,15,25,30,34H,1,7,12-14,16H2,2-4H3.
What are the key properties of 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?
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 has a molecular weight of 506.58 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68946554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).