(15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-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

C26H26ClFN4O3 — CID 166697589

IUPAC(15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-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
SMILESC[C@@]12Cc3c([nH]c4cc(F)c(Cl)cc34)C(c3cccc(O)c3)N1C(=O)N(CCNC1CCC1)C2=O
InChIInChI=1S/C26H26ClFN4O3/c1-26-13-18-17-11-19(27)20(28)12-21(17)30-22(18)23(14-4-2-7-16(33)10-14)32(26)25(35)31(24(26)34)9-8-29-15-5-3-6-15/h2,4,7,10-12,15,23,29-30,33H,3,5-6,8-9,13H2,1H3/t23?,26-/m0/s1
InChIKeyFERKTJISRPQTIX-NASUQTAISA-N
MW496.97 g/mol
LogP4.48
Rot. Bonds5

About (15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-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

(15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-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 166697589) has the molecular formula C26H26ClFN4O3 and a molecular weight of 496.97 g/mol. Its IUPAC name is (15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-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 Name(15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-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 CID166697589
Molecular FormulaC26H26ClFN4O3
Molecular Weight496.97 g/mol
Exact Mass496.17
IUPAC Name(15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-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
SMILESC[C@@]12Cc3c([nH]c4cc(F)c(Cl)cc34)C(c3cccc(O)c3)N1C(=O)N(CCNC1CCC1)C2=O
InChIInChI=1S/C26H26ClFN4O3/c1-26-13-18-17-11-19(27)20(28)12-21(17)30-22(18)23(14-4-2-7-16(33)10-14)32(26)25(35)31(24(26)34)9-8-29-15-5-3-6-15/h2,4,7,10-12,15,23,29-30,33H,3,5-6,8-9,13H2,1H3/t23?,26-/m0/s1
InChIKeyFERKTJISRPQTIX-NASUQTAISA-N
XLogP4.48
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-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 (15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-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 (15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-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 166697589) is (15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-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 (15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-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 (15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-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 C[C@@]12Cc3c([nH]c4cc(F)c(Cl)cc34)C(c3cccc(O)c3)N1C(=O)N(CCNC1CCC1)C2=O.
What is the InChIKey of (15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-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 FERKTJISRPQTIX-NASUQTAISA-N. The full InChI is InChI=1S/C26H26ClFN4O3/c1-26-13-18-17-11-19(27)20(28)12-21(17)30-22(18)23(14-4-2-7-16(33)10-14)32(26)25(35)31(24(26)34)9-8-29-15-5-3-6-15/h2,4,7,10-12,15,23,29-30,33H,3,5-6,8-9,13H2,1H3/t23?,26-/m0/s1.
What are the key properties of (15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-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?
(15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-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 496.97 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-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 166697589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).