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

C27H30ClFN4O4 — CID 68943551

IUPAC4-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
SMILESCCN(CCO)CCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4cc(F)c(Cl)cc4c3CC2(C)C1=O
InChIInChI=1S/C27H30ClFN4O4/c1-3-31(10-11-34)8-5-9-32-25(36)27(2)15-19-18-13-20(28)21(29)14-22(18)30-23(19)24(33(27)26(32)37)16-6-4-7-17(35)12-16/h4,6-7,12-14,24,30,34-35H,3,5,8-11,15H2,1-2H3
InChIKeyPPQPJADPZQKVMD-UHFFFAOYSA-N
MW529.01 g/mol
LogP4.04
Rot. Bonds8

About 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

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 (PubChem CID 68943551) has the molecular formula C27H30ClFN4O4 and a molecular weight of 529.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID68943551
Molecular FormulaC27H30ClFN4O4
Molecular Weight529.01 g/mol
Exact Mass528.19
IUPAC Name4-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
SMILESCCN(CCO)CCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4cc(F)c(Cl)cc4c3CC2(C)C1=O
InChIInChI=1S/C27H30ClFN4O4/c1-3-31(10-11-34)8-5-9-32-25(36)27(2)15-19-18-13-20(28)21(29)14-22(18)30-23(19)24(33(27)26(32)37)16-6-4-7-17(35)12-16/h4,6-7,12-14,24,30,34-35H,3,5,8-11,15H2,1-2H3
InChIKeyPPQPJADPZQKVMD-UHFFFAOYSA-N
XLogP4.04
TPSA100.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.01
LogP ≤ 54.04
H-Bond Donors ≤ 53
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CCO)CCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4cc(F)c(Cl)cc4c3CC2(C)C1=O.
What is the InChIKey of 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?
The InChIKey is PPQPJADPZQKVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O4/c1-3-31(10-11-34)8-5-9-32-25(36)27(2)15-19-18-13-20(28)21(29)14-22(18)30-23(19)24(33(27)26(32)37)16-6-4-7-17(35)12-16/h4,6-7,12-14,24,30,34-35H,3,5,8-11,15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 529.01 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68943551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).