4-chloro-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-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

C27H26ClFN4O3 — CID 68939670

IUPAC4-chloro-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-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
SMILESCC12Cc3c([nH]c4cc(F)c(Cl)cc34)C(c3cccc(O)c3)N1C(=O)N(CCCN1CC=CC1)C2=O
InChIInChI=1S/C27H26ClFN4O3/c1-27-15-19-18-13-20(28)21(29)14-22(18)30-23(19)24(16-6-4-7-17(34)12-16)33(27)26(36)32(25(27)35)11-5-10-31-8-2-3-9-31/h2-4,6-7,12-14,24,30,34H,5,8-11,15H2,1H3
InChIKeyQRARJNXTUCCMRI-UHFFFAOYSA-N
MW508.98 g/mol
LogP4.60
Rot. Bonds5

About 4-chloro-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-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

4-chloro-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-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 68939670) has the molecular formula C27H26ClFN4O3 and a molecular weight of 508.98 g/mol. Its IUPAC name is 4-chloro-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-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 Name4-chloro-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-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 CID68939670
Molecular FormulaC27H26ClFN4O3
Molecular Weight508.98 g/mol
Exact Mass508.17
IUPAC Name4-chloro-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-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
SMILESCC12Cc3c([nH]c4cc(F)c(Cl)cc34)C(c3cccc(O)c3)N1C(=O)N(CCCN1CC=CC1)C2=O
InChIInChI=1S/C27H26ClFN4O3/c1-27-15-19-18-13-20(28)21(29)14-22(18)30-23(19)24(16-6-4-7-17(34)12-16)33(27)26(36)32(25(27)35)11-5-10-31-8-2-3-9-31/h2-4,6-7,12-14,24,30,34H,5,8-11,15H2,1H3
InChIKeyQRARJNXTUCCMRI-UHFFFAOYSA-N
XLogP4.60
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.98
LogP ≤ 54.60
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-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 4-chloro-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-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 68939670) is 4-chloro-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-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 4-chloro-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-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 4-chloro-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-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 CC12Cc3c([nH]c4cc(F)c(Cl)cc34)C(c3cccc(O)c3)N1C(=O)N(CCCN1CC=CC1)C2=O.
What is the InChIKey of 4-chloro-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-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 QRARJNXTUCCMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O3/c1-27-15-19-18-13-20(28)21(29)14-22(18)30-23(19)24(16-6-4-7-17(34)12-16)33(27)26(36)32(25(27)35)11-5-10-31-8-2-3-9-31/h2-4,6-7,12-14,24,30,34H,5,8-11,15H2,1H3.
What are the key properties of 4-chloro-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-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?
4-chloro-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-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 508.98 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-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 68939670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).