14-[4-(2-bromo-5-chlorophenyl)-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

C28H23BrClFN4O2 — CID 144897625

About 14-[4-(2-bromo-5-chlorophenyl)-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

14-[4-(2-bromo-5-chlorophenyl)-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 144897625) has the molecular formula C28H23BrClFN4O2 and a molecular weight of 581.87 g/mol. Its IUPAC name is 14-[4-(2-bromo-5-chlorophenyl)-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.

Molecular Properties

• Compound Name: 14-[4-(2-bromo-5-chlorophenyl)-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
• PubChem CID: 144897625
• Molecular Formula: C28H23BrClFN4O2
• Molecular Weight: 581.87 g/mol
• Exact Mass: 580.07
• IUPAC Name: 14-[4-(2-bromo-5-chlorophenyl)-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
• SMILES: CC1CCCC(n2cnc(-c3cc(Cl)ccc3Br)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O
• InChI: InChI=1S/C28H23BrClFN4O2/c1-16-3-2-4-26(35-15-33-24(14-27(35)36)21-12-18(30)5-7-22(21)29)25-11-17(9-10-32-25)20-13-19(31)6-8-23(20)34-28(16)37/h5-16,26H,2-4H2,1H3,(H,34,37)
• InChIKey: LLKXNPMFDYCZCV-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.87
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-[4-(2-bromo-5-chlorophenyl)-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?

The IUPAC name of 14-[4-(2-bromo-5-chlorophenyl)-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 144897625) is 14-[4-(2-bromo-5-chlorophenyl)-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.

What is the SMILES notation for 14-[4-(2-bromo-5-chlorophenyl)-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?

The canonical SMILES for 14-[4-(2-bromo-5-chlorophenyl)-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is CC1CCCC(n2cnc(-c3cc(Cl)ccc3Br)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1=O.

What is the InChIKey of 14-[4-(2-bromo-5-chlorophenyl)-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?

The InChIKey is LLKXNPMFDYCZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrClFN4O2/c1-16-3-2-4-26(35-15-33-24(14-27(35)36)21-12-18(30)5-7-22(21)29)25-11-17(9-10-32-25)20-13-19(31)6-8-23(20)34-28(16)37/h5-16,26H,2-4H2,1H3,(H,34,37).

What are the key properties of 14-[4-(2-bromo-5-chlorophenyl)-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?

14-[4-(2-bromo-5-chlorophenyl)-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one has a molecular weight of 581.87 g/mol, XLogP of 6.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(2-bromo-5-chlorophenyl)-6-oxopyrimidin-1-yl]-4-fluoro-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is sourced from PubChem (CID 144897625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).