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

C23H21ClFN3O3 — CID 143528757

IUPAC(15S)-13-butyl-4-chloro-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCCCN1C(=O)[C@@H]2Cc3c([nH]c4cc(F)c(Cl)cc34)C(c3cccc(O)c3)N2C1=O
InChIInChI=1S/C23H21ClFN3O3/c1-2-3-7-27-22(30)19-10-15-14-9-16(24)17(25)11-18(14)26-20(15)21(28(19)23(27)31)12-5-4-6-13(29)8-12/h4-6,8-9,11,19,21,26,29H,2-3,7,10H2,1H3/t19-,21?/m0/s1
InChIKeyUECBYXUKZHKYLC-ZQRQZVKFSA-N
MW441.89 g/mol
LogP4.74
Rot. Bonds4

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

(15S)-13-butyl-4-chloro-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 143528757) has the molecular formula C23H21ClFN3O3 and a molecular weight of 441.89 g/mol. Its IUPAC name is (15S)-13-butyl-4-chloro-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name(15S)-13-butyl-4-chloro-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID143528757
Molecular FormulaC23H21ClFN3O3
Molecular Weight441.89 g/mol
Exact Mass441.13
IUPAC Name(15S)-13-butyl-4-chloro-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCCCN1C(=O)[C@@H]2Cc3c([nH]c4cc(F)c(Cl)cc34)C(c3cccc(O)c3)N2C1=O
InChIInChI=1S/C23H21ClFN3O3/c1-2-3-7-27-22(30)19-10-15-14-9-16(24)17(25)11-18(14)26-20(15)21(28(19)23(27)31)12-5-4-6-13(29)8-12/h4-6,8-9,11,19,21,26,29H,2-3,7,10H2,1H3/t19-,21?/m0/s1
InChIKeyUECBYXUKZHKYLC-ZQRQZVKFSA-N
XLogP4.74
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (15S)-13-butyl-4-chloro-5-fluoro-10-(3-hydroxyphenyl)-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 (15S)-13-butyl-4-chloro-5-fluoro-10-(3-hydroxyphenyl)-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 (15S)-13-butyl-4-chloro-5-fluoro-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 143528757) is (15S)-13-butyl-4-chloro-5-fluoro-10-(3-hydroxyphenyl)-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 (15S)-13-butyl-4-chloro-5-fluoro-10-(3-hydroxyphenyl)-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 (15S)-13-butyl-4-chloro-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is CCCCN1C(=O)[C@@H]2Cc3c([nH]c4cc(F)c(Cl)cc34)C(c3cccc(O)c3)N2C1=O.
What is the InChIKey of (15S)-13-butyl-4-chloro-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is UECBYXUKZHKYLC-ZQRQZVKFSA-N. The full InChI is InChI=1S/C23H21ClFN3O3/c1-2-3-7-27-22(30)19-10-15-14-9-16(24)17(25)11-18(14)26-20(15)21(28(19)23(27)31)12-5-4-6-13(29)8-12/h4-6,8-9,11,19,21,26,29H,2-3,7,10H2,1H3/t19-,21?/m0/s1.
What are the key properties of (15S)-13-butyl-4-chloro-5-fluoro-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(15S)-13-butyl-4-chloro-5-fluoro-10-(3-hydroxyphenyl)-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 441.89 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-13-butyl-4-chloro-5-fluoro-10-(3-hydroxyphenyl)-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 143528757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).