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

C36H31FN6O3 — CID 158041156

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

1-[[4-fluoro-3-[2-(1H-indol-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one (PubChem CID 158041156) has the molecular formula C36H31FN6O3 and a molecular weight of 614.68 g/mol. Its IUPAC name is 1-[[4-fluoro-3-[2-(1H-indol-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one.

Molecular Properties

• Compound Name: 1-[[4-fluoro-3-[2-(1H-indol-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one
• PubChem CID: 158041156
• Molecular Formula: C36H31FN6O3
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.24
• IUPAC Name: 1-[[4-fluoro-3-[2-(1H-indol-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one
• SMILES: O=C1CN=C(Cc2ccc(F)c(C(=O)N3CCc4c(nc(-c5ccc6[nH]ccc6c5)nc4N4CCOCC4)C3)c2)c2ccccc21
• InChI: InChI=1S/C36H31FN6O3/c37-29-7-5-22(18-31-25-3-1-2-4-26(25)33(44)20-39-31)17-28(29)36(45)43-12-10-27-32(21-43)40-34(41-35(27)42-13-15-46-16-14-42)24-6-8-30-23(19-24)9-11-38-30/h1-9,11,17,19,38H,10,12-16,18,20-21H2
• InChIKey: FIJDYNJWIHEXRS-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 103.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[4-fluoro-3-[2-(1H-indol-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one (CID 158041156) is 1-[[4-fluoro-3-[2-(1H-indol-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one.

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

The canonical SMILES for 1-[[4-fluoro-3-[2-(1H-indol-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one is O=C1CN=C(Cc2ccc(F)c(C(=O)N3CCc4c(nc(-c5ccc6[nH]ccc6c5)nc4N4CCOCC4)C3)c2)c2ccccc21.

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

The InChIKey is FIJDYNJWIHEXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN6O3/c37-29-7-5-22(18-31-25-3-1-2-4-26(25)33(44)20-39-31)17-28(29)36(45)43-12-10-27-32(21-43)40-34(41-35(27)42-13-15-46-16-14-42)24-6-8-30-23(19-24)9-11-38-30/h1-9,11,17,19,38H,10,12-16,18,20-21H2.

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

1-[[4-fluoro-3-[2-(1H-indol-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one has a molecular weight of 614.68 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-fluoro-3-[2-(1H-indol-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-3H-isoquinolin-4-one is sourced from PubChem (CID 158041156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).