(9R)-12-(8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one

C33H29FN6O5 — CID 78318277

About (9R)-12-(8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one

(9R)-12-(8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one (PubChem CID 78318277) has the molecular formula C33H29FN6O5 and a molecular weight of 608.63 g/mol. Its IUPAC name is (9R)-12-(8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one.

Molecular Properties

• Compound Name: (9R)-12-(8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one
• PubChem CID: 78318277
• Molecular Formula: C33H29FN6O5
• Molecular Weight: 608.63 g/mol
• Exact Mass: 608.22
• IUPAC Name: (9R)-12-(8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one
• SMILES: Cn1c2c(cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c1=O)-c1cccc(-n3ncc4cccc(F)c4c3=O)c1C[C@@H](O)C2
• InChI: InChI=1S/C33H29FN6O5/c1-38-28-15-21(41)14-23-22(5-3-7-27(23)40-33(44)30-19(18-36-40)4-2-6-25(30)34)24(28)16-26(32(38)43)37-29-9-8-20(17-35-29)31(42)39-10-12-45-13-11-39/h2-9,16-18,21,41H,10-15H2,1H3,(H,35,37)/t21-/m1/s1
• InChIKey: IRSHIDLCARLKBU-OAQYLSRUSA-N
• XLogP: 2.96
• TPSA: 131.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.63
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (9R)-12-(8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one?

The IUPAC name of (9R)-12-(8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one (CID 78318277) is (9R)-12-(8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one.

What is the SMILES notation for (9R)-12-(8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one?

The canonical SMILES for (9R)-12-(8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one is Cn1c2c(cc(Nc3ccc(C(=O)N4CCOCC4)cn3)c1=O)-c1cccc(-n3ncc4cccc(F)c4c3=O)c1C[C@@H](O)C2.

What is the InChIKey of (9R)-12-(8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one?

The InChIKey is IRSHIDLCARLKBU-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H29FN6O5/c1-38-28-15-21(41)14-23-22(5-3-7-27(23)40-33(44)30-19(18-36-40)4-2-6-25(30)34)24(28)16-26(32(38)43)37-29-9-8-20(17-35-29)31(42)39-10-12-45-13-11-39/h2-9,16-18,21,41H,10-15H2,1H3,(H,35,37)/t21-/m1/s1.

What are the key properties of (9R)-12-(8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one?

(9R)-12-(8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one has a molecular weight of 608.63 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-12-(8-fluoro-1-oxophthalazin-2-yl)-9-hydroxy-6-methyl-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,12,14-pentaen-5-one is sourced from PubChem (CID 78318277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).