4-[[4-fluoro-3-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C34H29FN8O3 — CID 155546205

About 4-[[4-fluoro-3-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 155546205) has the molecular formula C34H29FN8O3 and a molecular weight of 616.66 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 155546205
• Molecular Formula: C34H29FN8O3
• Molecular Weight: 616.66 g/mol
• Exact Mass: 616.23
• IUPAC Name: 4-[[4-fluoro-3-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2c(nc(-c3cccc4[nH]ncc34)nc2N2CCOCC2)C1
• InChI: InChI=1S/C34H29FN8O3/c35-27-9-8-20(17-29-21-4-1-2-5-23(21)33(44)41-40-29)16-25(27)34(45)43-11-10-24-30(19-43)37-31(38-32(24)42-12-14-46-15-13-42)22-6-3-7-28-26(22)18-36-39-28/h1-9,16,18H,10-15,17,19H2,(H,36,39)(H,41,44)
• InChIKey: RGEGQSNDVNAPBM-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 132.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[4-fluoro-3-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 155546205) is 4-[[4-fluoro-3-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[4-fluoro-3-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[4-fluoro-3-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2c(nc(-c3cccc4[nH]ncc34)nc2N2CCOCC2)C1.

What is the InChIKey of 4-[[4-fluoro-3-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is RGEGQSNDVNAPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN8O3/c35-27-9-8-20(17-29-21-4-1-2-5-23(21)33(44)41-40-29)16-25(27)34(45)43-11-10-24-30(19-43)37-31(38-32(24)42-12-14-46-15-13-42)22-6-3-7-28-26(22)18-36-39-28/h1-9,16,18H,10-15,17,19H2,(H,36,39)(H,41,44).

What are the key properties of 4-[[4-fluoro-3-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

4-[[4-fluoro-3-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 616.66 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 155546205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).