4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione

C21H15ClFN3O3 — CID 54681870

IUPAC4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione
SMILESO=C1c2c(O)c3c(=O)[nH]c4ccc(Cl)cc4n3c2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H15ClFN3O3/c22-12-3-6-14-16(9-12)26-15-7-8-25(10-11-1-4-13(23)5-2-11)21(29)17(15)19(27)18(26)20(28)24-14/h1-6,9,27H,7-8,10H2,(H,24,28)
InChIKeyHKRKBJCOSTZCML-UHFFFAOYSA-N
MW411.82 g/mol
LogP3.48
Rot. Bonds2

About 4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione

4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione (PubChem CID 54681870) has the molecular formula C21H15ClFN3O3 and a molecular weight of 411.82 g/mol. Its IUPAC name is 4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione.

Molecular Properties

Compound Name4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione
PubChem CID54681870
Molecular FormulaC21H15ClFN3O3
Molecular Weight411.82 g/mol
Exact Mass411.08
IUPAC Name4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione
SMILESO=C1c2c(O)c3c(=O)[nH]c4ccc(Cl)cc4n3c2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H15ClFN3O3/c22-12-3-6-14-16(9-12)26-15-7-8-25(10-11-1-4-13(23)5-2-11)21(29)17(15)19(27)18(26)20(28)24-14/h1-6,9,27H,7-8,10H2,(H,24,28)
InChIKeyHKRKBJCOSTZCML-UHFFFAOYSA-N
XLogP3.48
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione?
The IUPAC name of 4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione (CID 54681870) is 4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione.
What is the SMILES notation for 4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione?
The canonical SMILES for 4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione is O=C1c2c(O)c3c(=O)[nH]c4ccc(Cl)cc4n3c2CCN1Cc1ccc(F)cc1.
What is the InChIKey of 4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione?
The InChIKey is HKRKBJCOSTZCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O3/c22-12-3-6-14-16(9-12)26-15-7-8-25(10-11-1-4-13(23)5-2-11)21(29)17(15)19(27)18(26)20(28)24-14/h1-6,9,27H,7-8,10H2,(H,24,28).
What are the key properties of 4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione?
4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione has a molecular weight of 411.82 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-14-[(4-fluorophenyl)methyl]-11-hydroxy-1,8,14-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,10,12(17)-pentaene-9,13-dione is sourced from PubChem (CID 54681870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).