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

C26H26ClFN4O3 — CID 143528870

IUPAC(15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-5-fluoro-10-[(3-hydroxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESO=C1[C@@H]2Cc3c([nH]c4cc(F)c(Cl)cc34)C(Cc3cccc(O)c3)N2C(=O)N1CCNC1CCC1
InChIInChI=1S/C26H26ClFN4O3/c27-19-11-17-18-12-23-25(34)31(8-7-29-15-4-2-5-15)26(35)32(23)22(10-14-3-1-6-16(33)9-14)24(18)30-21(17)13-20(19)28/h1,3,6,9,11,13,15,22-23,29-30,33H,2,4-5,7-8,10,12H2/t22?,23-/m0/s1
InChIKeyQTFNIBLEUYTRQP-WCSIJFPASA-N
MW496.97 g/mol
LogP4.28
Rot. Bonds6

About (15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-5-fluoro-10-[(3-hydroxyphenyl)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)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 143528870) 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)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)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID143528870
Molecular FormulaC26H26ClFN4O3
Molecular Weight496.97 g/mol
Exact Mass496.17
IUPAC Name(15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-5-fluoro-10-[(3-hydroxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESO=C1[C@@H]2Cc3c([nH]c4cc(F)c(Cl)cc34)C(Cc3cccc(O)c3)N2C(=O)N1CCNC1CCC1
InChIInChI=1S/C26H26ClFN4O3/c27-19-11-17-18-12-23-25(34)31(8-7-29-15-4-2-5-15)26(35)32(23)22(10-14-3-1-6-16(33)9-14)24(18)30-21(17)13-20(19)28/h1,3,6,9,11,13,15,22-23,29-30,33H,2,4-5,7-8,10,12H2/t22?,23-/m0/s1
InChIKeyQTFNIBLEUYTRQP-WCSIJFPASA-N
XLogP4.28
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.28
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)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)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)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 143528870) is (15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-5-fluoro-10-[(3-hydroxyphenyl)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)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)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is O=C1[C@@H]2Cc3c([nH]c4cc(F)c(Cl)cc34)C(Cc3cccc(O)c3)N2C(=O)N1CCNC1CCC1.
What is the InChIKey of (15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-5-fluoro-10-[(3-hydroxyphenyl)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 QTFNIBLEUYTRQP-WCSIJFPASA-N. The full InChI is InChI=1S/C26H26ClFN4O3/c27-19-11-17-18-12-23-25(34)31(8-7-29-15-4-2-5-15)26(35)32(23)22(10-14-3-1-6-16(33)9-14)24(18)30-21(17)13-20(19)28/h1,3,6,9,11,13,15,22-23,29-30,33H,2,4-5,7-8,10,12H2/t22?,23-/m0/s1.
What are the key properties of (15S)-4-chloro-13-[2-(cyclobutylamino)ethyl]-5-fluoro-10-[(3-hydroxyphenyl)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)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 4.28, 6 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)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 143528870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).