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

C26H26ClFN4O3 — CID 68942863

IUPAC4-chloro-5-fluoro-10-(3-hydroxyphenyl)-15-methyl-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCC12Cc3c([nH]c4cc(F)c(Cl)cc34)C(c3cccc(O)c3)N1C(=O)N(CCN1CCCC1)C2=O
InChIInChI=1S/C26H26ClFN4O3/c1-26-14-18-17-12-19(27)20(28)13-21(17)29-22(18)23(15-5-4-6-16(33)11-15)32(26)25(35)31(24(26)34)10-9-30-7-2-3-8-30/h4-6,11-13,23,29,33H,2-3,7-10,14H2,1H3
InChIKeyFMEKOANGNHAMPH-UHFFFAOYSA-N
MW496.97 g/mol
LogP4.43
Rot. Bonds4

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

4-chloro-5-fluoro-10-(3-hydroxyphenyl)-15-methyl-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 68942863) has the molecular formula C26H26ClFN4O3 and a molecular weight of 496.97 g/mol. Its IUPAC name is 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-15-methyl-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name4-chloro-5-fluoro-10-(3-hydroxyphenyl)-15-methyl-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID68942863
Molecular FormulaC26H26ClFN4O3
Molecular Weight496.97 g/mol
Exact Mass496.17
IUPAC Name4-chloro-5-fluoro-10-(3-hydroxyphenyl)-15-methyl-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCC12Cc3c([nH]c4cc(F)c(Cl)cc34)C(c3cccc(O)c3)N1C(=O)N(CCN1CCCC1)C2=O
InChIInChI=1S/C26H26ClFN4O3/c1-26-14-18-17-12-19(27)20(28)13-21(17)29-22(18)23(15-5-4-6-16(33)11-15)32(26)25(35)31(24(26)34)10-9-30-7-2-3-8-30/h4-6,11-13,23,29,33H,2-3,7-10,14H2,1H3
InChIKeyFMEKOANGNHAMPH-UHFFFAOYSA-N
XLogP4.43
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-15-methyl-13-(2-pyrrolidin-1-ylethyl)-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 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-15-methyl-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 68942863) is 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-15-methyl-13-(2-pyrrolidin-1-ylethyl)-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 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-15-methyl-13-(2-pyrrolidin-1-ylethyl)-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 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-15-methyl-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is CC12Cc3c([nH]c4cc(F)c(Cl)cc34)C(c3cccc(O)c3)N1C(=O)N(CCN1CCCC1)C2=O.
What is the InChIKey of 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-15-methyl-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is FMEKOANGNHAMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O3/c1-26-14-18-17-12-19(27)20(28)13-21(17)29-22(18)23(15-5-4-6-16(33)11-15)32(26)25(35)31(24(26)34)10-9-30-7-2-3-8-30/h4-6,11-13,23,29,33H,2-3,7-10,14H2,1H3.
What are the key properties of 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-15-methyl-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
4-chloro-5-fluoro-10-(3-hydroxyphenyl)-15-methyl-13-(2-pyrrolidin-1-ylethyl)-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 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-10-(3-hydroxyphenyl)-15-methyl-13-(2-pyrrolidin-1-ylethyl)-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 68942863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).