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

C28H33FN4O4 — CID 68997862

IUPAC13-[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
SMILESCCN(CC)CCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC)c(F)c4c3CC2(C)C1=O
InChIInChI=1S/C28H33FN4O4/c1-5-31(6-2)13-8-14-32-26(35)28(3)16-19-22-20(11-12-21(37-4)23(22)29)30-24(19)25(33(28)27(32)36)17-9-7-10-18(34)15-17/h7,9-12,15,25,30,34H,5-6,8,13-14,16H2,1-4H3
InChIKeyWVIXQNVMZIZRHY-UHFFFAOYSA-N
MW508.59 g/mol
LogP4.42
Rot. Bonds8

About 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

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 (PubChem CID 68997862) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-[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
PubChem CID68997862
Molecular FormulaC28H33FN4O4
Molecular Weight508.59 g/mol
Exact Mass508.25
IUPAC Name13-[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
SMILESCCN(CC)CCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC)c(F)c4c3CC2(C)C1=O
InChIInChI=1S/C28H33FN4O4/c1-5-31(6-2)13-8-14-32-26(35)28(3)16-19-22-20(11-12-21(37-4)23(22)29)30-24(19)25(33(28)27(32)36)17-9-7-10-18(34)15-17/h7,9-12,15,25,30,34H,5-6,8,13-14,16H2,1-4H3
InChIKeyWVIXQNVMZIZRHY-UHFFFAOYSA-N
XLogP4.42
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)CCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC)c(F)c4c3CC2(C)C1=O.
What is the InChIKey of 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?
The InChIKey is WVIXQNVMZIZRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-5-31(6-2)13-8-14-32-26(35)28(3)16-19-22-20(11-12-21(37-4)23(22)29)30-24(19)25(33(28)27(32)36)17-9-7-10-18(34)15-17/h7,9-12,15,25,30,34H,5-6,8,13-14,16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 508.59 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68997862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).