1-[8-(4-fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea

C29H24FN5O3 — CID 78323340

IUPAC1-[8-(4-fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc3c(c2)-c2cn(C)c4c(=O)[nH]cc(c24)CN3c2ccc(F)cc2)c1
InChIInChI=1S/C29H24FN5O3/c1-34-16-24-23-13-20(33-29(37)32-19-4-3-5-22(12-19)38-2)8-11-25(23)35(21-9-6-18(30)7-10-21)15-17-14-31-28(36)27(34)26(17)24/h3-14,16H,15H2,1-2H3,(H,31,36)(H2,32,33,37)
InChIKeyYWVHMVRAJOGJSG-UHFFFAOYSA-N
MW509.54 g/mol
LogP5.98
Rot. Bonds4

About 1-[8-(4-fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea

1-[8-(4-fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea (PubChem CID 78323340) has the molecular formula C29H24FN5O3 and a molecular weight of 509.54 g/mol. Its IUPAC name is 1-[8-(4-fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[8-(4-fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea
PubChem CID78323340
Molecular FormulaC29H24FN5O3
Molecular Weight509.54 g/mol
Exact Mass509.19
IUPAC Name1-[8-(4-fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc3c(c2)-c2cn(C)c4c(=O)[nH]cc(c24)CN3c2ccc(F)cc2)c1
InChIInChI=1S/C29H24FN5O3/c1-34-16-24-23-13-20(33-29(37)32-19-4-3-5-22(12-19)38-2)8-11-25(23)35(21-9-6-18(30)7-10-21)15-17-14-31-28(36)27(34)26(17)24/h3-14,16H,15H2,1-2H3,(H,31,36)(H2,32,33,37)
InChIKeyYWVHMVRAJOGJSG-UHFFFAOYSA-N
XLogP5.98
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.54
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[8-(4-fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[8-(4-fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[8-(4-fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea (CID 78323340) is 1-[8-(4-fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[8-(4-fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[8-(4-fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccc3c(c2)-c2cn(C)c4c(=O)[nH]cc(c24)CN3c2ccc(F)cc2)c1.
What is the InChIKey of 1-[8-(4-fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is YWVHMVRAJOGJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O3/c1-34-16-24-23-13-20(33-29(37)32-19-4-3-5-22(12-19)38-2)8-11-25(23)35(21-9-6-18(30)7-10-21)15-17-14-31-28(36)27(34)26(17)24/h3-14,16H,15H2,1-2H3,(H,31,36)(H2,32,33,37).
What are the key properties of 1-[8-(4-fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea?
1-[8-(4-fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 509.54 g/mol, XLogP of 5.98, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(4-fluorophenyl)-15-methyl-13-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2(7),3,5,10,14(17)-hexaen-4-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 78323340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).