4-[[3-[1-(3-acetyl-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-2-yl-1,4λ5-azaphosphinane 4-oxide;bis(4-[[4-fluoro-3-[4-oxo-1-(1,3-thiazol-2-yl)-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one)

C124H113F7N21O10P5S2 — CID 163750995

About 4-[[3-[1-(3-acetyl-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-2-yl-1,4λ5-azaphosphinane 4-oxide;bis(4-[[4-fluoro-3-[4-oxo-1-(1,3-thiazol-2-yl)-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one)

4-[[3-[1-(3-acetyl-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-2-yl-1,4λ5-azaphosphinane 4-oxide;bis(4-[[4-fluoro-3-[4-oxo-1-(1,3-thiazol-2-yl)-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one) (PubChem CID 163750995) has the molecular formula C124H113F7N21O10P5S2 and a molecular weight of 2409.39 g/mol. Its IUPAC name is 4-[[3-[1-(3-acetyl-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-2-yl-1,4λ5-azaphosphinane 4-oxide;bis(4-[[4-fluoro-3-[4-oxo-1-(1,3-thiazol-2-yl)-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one).

Molecular Properties

• Compound Name: 4-[[3-[1-(3-acetyl-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-2-yl-1,4λ5-azaphosphinane 4-oxide;bis(4-[[4-fluoro-3-[4-oxo-1-(1,3-thiazol-2-yl)-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one)
• PubChem CID: 163750995
• Molecular Formula: C124H113F7N21O10P5S2
• Molecular Weight: 2409.39 g/mol
• Exact Mass: 2407.70
• IUPAC Name: 4-[[3-[1-(3-acetyl-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-2-yl-1,4λ5-azaphosphinane 4-oxide;bis(4-[[4-fluoro-3-[4-oxo-1-(1,3-thiazol-2-yl)-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one)
• SMILES: C=C1NN=C(Cc2ccc(F)c(P3(=O)CCN(c4ncc5ccccc5n4)CC3)c2)c2ccccc21.CC(=O)c1cccnc1N1CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.CC(F)(F)c1cccc(N2CCP(=O)(c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)n1.O=c1[nH]nc(Cc2ccc(F)c(P3(=O)CCN(c4nccs4)CC3)c2)c2ccccc12.O=c1[nH]nc(Cc2ccc(F)c(P3(=O)CCN(c4nccs4)CC3)c2)c2ccccc12
• InChI: InChI=1S/C28H25FN5OP.C26H24F3N4O2P.C26H24FN4O3P.2C22H20FN4O2PS/c1-19-22-7-3-4-8-23(22)26(33-32-19)16-20-10-11-24(29)27(17-20)36(35)14-12-34(13-15-36)28-30-18-21-6-2-5-9-25(21)31-28;1-26(28,29)23-7-4-8-24(30-23)33-11-13-36(35,14-12-33)22-16-17(9-10-20(22)27)15-21-18-5-2-3-6-19(18)25(34)32-31-21;1-17(32)19-7-4-10-28-25(19)31-11-13-35(34,14-12-31)24-16-18(8-9-22(24)27)15-23-20-5-2-3-6-21(20)26(33)30-29-23;2*23-18-6-5-15(13-19-16-3-1-2-4-17(16)21(28)26-25-19)14-20(18)30(29)10-8-27(9-11-30)22-24-7-12-31-22/h2-11,17-18,32H,1,12-16H2;2-10,16H,11-15H2,1H3,(H,32,34);2-10,16H,11-15H2,1H3,(H,30,33);2*1-7,12,14H,8-11,13H2,(H,26,28)
• InChIKey: LPYHMSWYFVQFFW-UHFFFAOYSA-N
• XLogP: 20.46
• TPSA: 403.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2409.39
LogP ≤ 5	20.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(3-acetyl-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-2-yl-1,4λ5-azaphosphinane 4-oxide;bis(4-[[4-fluoro-3-[4-oxo-1-(1,3-thiazol-2-yl)-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one)?

The IUPAC name of 4-[[3-[1-(3-acetyl-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-2-yl-1,4λ5-azaphosphinane 4-oxide;bis(4-[[4-fluoro-3-[4-oxo-1-(1,3-thiazol-2-yl)-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one) (CID 163750995) is 4-[[3-[1-(3-acetyl-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-2-yl-1,4λ5-azaphosphinane 4-oxide;bis(4-[[4-fluoro-3-[4-oxo-1-(1,3-thiazol-2-yl)-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one).

What is the SMILES notation for 4-[[3-[1-(3-acetyl-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-2-yl-1,4λ5-azaphosphinane 4-oxide;bis(4-[[4-fluoro-3-[4-oxo-1-(1,3-thiazol-2-yl)-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one)?

The canonical SMILES for 4-[[3-[1-(3-acetyl-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-2-yl-1,4λ5-azaphosphinane 4-oxide;bis(4-[[4-fluoro-3-[4-oxo-1-(1,3-thiazol-2-yl)-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one) is C=C1NN=C(Cc2ccc(F)c(P3(=O)CCN(c4ncc5ccccc5n4)CC3)c2)c2ccccc21.CC(=O)c1cccnc1N1CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.CC(F)(F)c1cccc(N2CCP(=O)(c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)n1.O=c1[nH]nc(Cc2ccc(F)c(P3(=O)CCN(c4nccs4)CC3)c2)c2ccccc12.O=c1[nH]nc(Cc2ccc(F)c(P3(=O)CCN(c4nccs4)CC3)c2)c2ccccc12.

What is the InChIKey of 4-[[3-[1-(3-acetyl-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-2-yl-1,4λ5-azaphosphinane 4-oxide;bis(4-[[4-fluoro-3-[4-oxo-1-(1,3-thiazol-2-yl)-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one)?

The InChIKey is LPYHMSWYFVQFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN5OP.C26H24F3N4O2P.C26H24FN4O3P.2C22H20FN4O2PS/c1-19-22-7-3-4-8-23(22)26(33-32-19)16-20-10-11-24(29)27(17-20)36(35)14-12-34(13-15-36)28-30-18-21-6-2-5-9-25(21)31-28;1-26(28,29)23-7-4-8-24(30-23)33-11-13-36(35,14-12-33)22-16-17(9-10-20(22)27)15-21-18-5-2-3-6-19(18)25(34)32-31-21;1-17(32)19-7-4-10-28-25(19)31-11-13-35(34,14-12-31)24-16-18(8-9-22(24)27)15-23-20-5-2-3-6-21(20)26(33)30-29-23;2*23-18-6-5-15(13-19-16-3-1-2-4-17(16)21(28)26-25-19)14-20(18)30(29)10-8-27(9-11-30)22-24-7-12-31-22/h2-11,17-18,32H,1,12-16H2;2-10,16H,11-15H2,1H3,(H,32,34);2-10,16H,11-15H2,1H3,(H,30,33);2*1-7,12,14H,8-11,13H2,(H,26,28).

What are the key properties of 4-[[3-[1-(3-acetyl-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-2-yl-1,4λ5-azaphosphinane 4-oxide;bis(4-[[4-fluoro-3-[4-oxo-1-(1,3-thiazol-2-yl)-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one)?

4-[[3-[1-(3-acetyl-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-2-yl-1,4λ5-azaphosphinane 4-oxide;bis(4-[[4-fluoro-3-[4-oxo-1-(1,3-thiazol-2-yl)-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one) has a molecular weight of 2409.39 g/mol, XLogP of 20.46, 22 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[1-(3-acetyl-2-pyridinyl)-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[[3-[1-[6-(1,1-difluoroethyl)-2-pyridinyl]-4-oxo-1,4λ5-azaphosphinan-4-yl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one;4-[2-fluoro-5-[(4-methylidene-3H-phthalazin-1-yl)methyl]phenyl]-1-quinazolin-2-yl-1,4λ5-azaphosphinane 4-oxide;bis(4-[[4-fluoro-3-[4-oxo-1-(1,3-thiazol-2-yl)-1,4λ5-azaphosphinan-4-yl]phenyl]methyl]-2H-phthalazin-1-one) is sourced from PubChem (CID 163750995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).