(10R,15S)-4-chloro-5-fluoro-13-[3-(2-hydroxyethylamino)propyl]-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

C25H26ClFN4O4 — CID 24853210

IUPAC(10R,15S)-4-chloro-5-fluoro-13-[3-(2-hydroxyethylamino)propyl]-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
SMILESC[C@@]12Cc3c([nH]c4cc(F)c(Cl)cc34)[C@@H](c3cccc(O)c3)N1C(=O)N(CCCNCCO)C2=O
InChIInChI=1S/C25H26ClFN4O4/c1-25-13-17-16-11-18(26)19(27)12-20(16)29-21(17)22(14-4-2-5-15(33)10-14)31(25)24(35)30(23(25)34)8-3-6-28-7-9-32/h2,4-5,10-12,22,28-29,32-33H,3,6-9,13H2,1H3/t22-,25+/m1/s1
InChIKeyCZFWHFWWYGDSRC-RDGATRHJSA-N
MW500.96 g/mol
LogP3.31
Rot. Bonds7

About (10R,15S)-4-chloro-5-fluoro-13-[3-(2-hydroxyethylamino)propyl]-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

(10R,15S)-4-chloro-5-fluoro-13-[3-(2-hydroxyethylamino)propyl]-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 24853210) has the molecular formula C25H26ClFN4O4 and a molecular weight of 500.96 g/mol. Its IUPAC name is (10R,15S)-4-chloro-5-fluoro-13-[3-(2-hydroxyethylamino)propyl]-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 Name(10R,15S)-4-chloro-5-fluoro-13-[3-(2-hydroxyethylamino)propyl]-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 CID24853210
Molecular FormulaC25H26ClFN4O4
Molecular Weight500.96 g/mol
Exact Mass500.16
IUPAC Name(10R,15S)-4-chloro-5-fluoro-13-[3-(2-hydroxyethylamino)propyl]-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
SMILESC[C@@]12Cc3c([nH]c4cc(F)c(Cl)cc34)[C@@H](c3cccc(O)c3)N1C(=O)N(CCCNCCO)C2=O
InChIInChI=1S/C25H26ClFN4O4/c1-25-13-17-16-11-18(26)19(27)12-20(16)29-21(17)22(14-4-2-5-15(33)10-14)31(25)24(35)30(23(25)34)8-3-6-28-7-9-32/h2,4-5,10-12,22,28-29,32-33H,3,6-9,13H2,1H3/t22-,25+/m1/s1
InChIKeyCZFWHFWWYGDSRC-RDGATRHJSA-N
XLogP3.31
TPSA108.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-4-chloro-5-fluoro-13-[3-(2-hydroxyethylamino)propyl]-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 (10R,15S)-4-chloro-5-fluoro-13-[3-(2-hydroxyethylamino)propyl]-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 24853210) is (10R,15S)-4-chloro-5-fluoro-13-[3-(2-hydroxyethylamino)propyl]-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 (10R,15S)-4-chloro-5-fluoro-13-[3-(2-hydroxyethylamino)propyl]-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 (10R,15S)-4-chloro-5-fluoro-13-[3-(2-hydroxyethylamino)propyl]-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 C[C@@]12Cc3c([nH]c4cc(F)c(Cl)cc34)[C@@H](c3cccc(O)c3)N1C(=O)N(CCCNCCO)C2=O.
What is the InChIKey of (10R,15S)-4-chloro-5-fluoro-13-[3-(2-hydroxyethylamino)propyl]-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 CZFWHFWWYGDSRC-RDGATRHJSA-N. The full InChI is InChI=1S/C25H26ClFN4O4/c1-25-13-17-16-11-18(26)19(27)12-20(16)29-21(17)22(14-4-2-5-15(33)10-14)31(25)24(35)30(23(25)34)8-3-6-28-7-9-32/h2,4-5,10-12,22,28-29,32-33H,3,6-9,13H2,1H3/t22-,25+/m1/s1.
What are the key properties of (10R,15S)-4-chloro-5-fluoro-13-[3-(2-hydroxyethylamino)propyl]-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?
(10R,15S)-4-chloro-5-fluoro-13-[3-(2-hydroxyethylamino)propyl]-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 500.96 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-4-chloro-5-fluoro-13-[3-(2-hydroxyethylamino)propyl]-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 24853210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).