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

C23H21BrFN3O4 — CID 68937279

IUPAC(10R,15S)-13-(2-bromoethyl)-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCOc1cc2c3c([nH]c2cc1F)[C@@H](c1cccc(O)c1)N1C(=O)N(CCBr)C(=O)[C@]1(C)C3
InChIInChI=1S/C23H21BrFN3O4/c1-23-11-15-14-9-18(32-2)16(25)10-17(14)26-19(15)20(12-4-3-5-13(29)8-12)28(23)22(31)27(7-6-24)21(23)30/h3-5,8-10,20,26,29H,6-7,11H2,1-2H3/t20-,23+/m1/s1
InChIKeyRIOAWYCGHFUFIB-OFNKIYASSA-N
MW502.34 g/mol
LogP4.08
Rot. Bonds4

About (10R,15S)-13-(2-bromoethyl)-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-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)-13-(2-bromoethyl)-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-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 68937279) has the molecular formula C23H21BrFN3O4 and a molecular weight of 502.34 g/mol. Its IUPAC name is (10R,15S)-13-(2-bromoethyl)-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-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)-13-(2-bromoethyl)-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID68937279
Molecular FormulaC23H21BrFN3O4
Molecular Weight502.34 g/mol
Exact Mass501.07
IUPAC Name(10R,15S)-13-(2-bromoethyl)-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCOc1cc2c3c([nH]c2cc1F)[C@@H](c1cccc(O)c1)N1C(=O)N(CCBr)C(=O)[C@]1(C)C3
InChIInChI=1S/C23H21BrFN3O4/c1-23-11-15-14-9-18(32-2)16(25)10-17(14)26-19(15)20(12-4-3-5-13(29)8-12)28(23)22(31)27(7-6-24)21(23)30/h3-5,8-10,20,26,29H,6-7,11H2,1-2H3/t20-,23+/m1/s1
InChIKeyRIOAWYCGHFUFIB-OFNKIYASSA-N
XLogP4.08
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.34
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10R,15S)-13-(2-bromoethyl)-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-13-(2-bromoethyl)-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-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)-13-(2-bromoethyl)-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 68937279) is (10R,15S)-13-(2-bromoethyl)-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-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)-13-(2-bromoethyl)-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-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)-13-(2-bromoethyl)-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is COc1cc2c3c([nH]c2cc1F)[C@@H](c1cccc(O)c1)N1C(=O)N(CCBr)C(=O)[C@]1(C)C3.
What is the InChIKey of (10R,15S)-13-(2-bromoethyl)-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-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 RIOAWYCGHFUFIB-OFNKIYASSA-N. The full InChI is InChI=1S/C23H21BrFN3O4/c1-23-11-15-14-9-18(32-2)16(25)10-17(14)26-19(15)20(12-4-3-5-13(29)8-12)28(23)22(31)27(7-6-24)21(23)30/h3-5,8-10,20,26,29H,6-7,11H2,1-2H3/t20-,23+/m1/s1.
What are the key properties of (10R,15S)-13-(2-bromoethyl)-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-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)-13-(2-bromoethyl)-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-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 502.34 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-13-(2-bromoethyl)-5-fluoro-10-(3-hydroxyphenyl)-4-methoxy-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 68937279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).