5-amino-3-(4-nitrophenyl)pentan-2-one;3-(4-aminophenyl)-3-methyl-1-(oxan-4-yl)pyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methanol;3-methyl-3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;oxan-4-one

C152H170ClF6N19O26 — CID 157436986

About 5-amino-3-(4-nitrophenyl)pentan-2-one;3-(4-aminophenyl)-3-methyl-1-(oxan-4-yl)pyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methanol;3-methyl-3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;oxan-4-one

5-amino-3-(4-nitrophenyl)pentan-2-one;3-(4-aminophenyl)-3-methyl-1-(oxan-4-yl)pyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methanol;3-methyl-3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;oxan-4-one (PubChem CID 157436986) has the molecular formula C152H170ClF6N19O26 and a molecular weight of 2828.58 g/mol. Its IUPAC name is 5-amino-3-(4-nitrophenyl)pentan-2-one;3-(4-aminophenyl)-3-methyl-1-(oxan-4-yl)pyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methanol;3-methyl-3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;oxan-4-one.

Molecular Properties

• Compound Name: 5-amino-3-(4-nitrophenyl)pentan-2-one;3-(4-aminophenyl)-3-methyl-1-(oxan-4-yl)pyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methanol;3-methyl-3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;oxan-4-one
• PubChem CID: 157436986
• Molecular Formula: C152H170ClF6N19O26
• Molecular Weight: 2828.58 g/mol
• Exact Mass: 2826.22
• IUPAC Name: 5-amino-3-(4-nitrophenyl)pentan-2-one;3-(4-aminophenyl)-3-methyl-1-(oxan-4-yl)pyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methanol;3-methyl-3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;oxan-4-one
• SMILES: CC(=O)C(CCN)c1ccc([N+](=O)[O-])cc1.CC1(c2ccc(Cc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CCN(C2CCOCC2)C1=O.CC1(c2ccc(N)cc2)CCN(C2CCOCC2)C1=O.CC1(c2ccc([N+](=O)[O-])cc2)CCN(C2CCOCC2)C1=O.CO.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5(C)CCN(C6CCOCC6)C5=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2)c(OC)c1.O=C1C(c2ccc([N+](=O)[O-])cc2)CCN1C1CCOCC1.O=C1CCOCC1
• InChI: InChI=1S/C38H38F2N4O5.C29H28F2N4O3.C21H18ClF2N3O2.C16H20N2O4.C16H22N2O2.C15H18N2O4.C11H14N2O3.C5H8O2.CH4O/c1-38(15-16-44(37(38)46)26-13-17-49-18-14-26)25-10-7-23(8-11-25)19-30-34-31(42-35(41-30)33-28(39)5-4-6-29(33)40)22-43(36(34)45)21-24-9-12-27(47-2)20-32(24)48-3;1-29(11-12-35(28(29)37)19-9-13-38-14-10-19)18-7-5-17(6-8-18)15-22-25-23(16-32-27(25)36)34-26(33-22)24-20(30)3-2-4-21(24)31;1-28-13-7-6-12(18(8-13)29-2)9-27-10-14-17(11-27)25-21(26-20(14)22)19-15(23)4-3-5-16(19)24;1-16(12-2-4-14(5-3-12)18(20)21)8-9-17(15(16)19)13-6-10-22-11-7-13;1-16(12-2-4-13(17)5-3-12)8-9-18(15(16)19)14-6-10-20-11-7-14;18-15-14(11-1-3-13(4-2-11)17(19)20)5-8-16(15)12-6-9-21-10-7-12;1-8(14)11(6-7-12)9-2-4-10(5-3-9)13(15)16;6-5-1-3-7-4-2-5;1-2/h4-12,20,26H,13-19,21-22H2,1-3H3;2-8,19H,9-16H2,1H3,(H,32,36);3-8H,9-11H2,1-2H3;2-5,13H,6-11H2,1H3;2-5,14H,6-11,17H2,1H3;1-4,12,14H,5-10H2;2-5,11H,6-7,12H2,1H3;1-4H2;2H,1H3
• InChIKey: BRFLVKJMIITSIV-UHFFFAOYSA-N
• XLogP: 22.27
• TPSA: 559.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2828.58
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-nitrophenyl)pentan-2-one;3-(4-aminophenyl)-3-methyl-1-(oxan-4-yl)pyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methanol;3-methyl-3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;oxan-4-one?

The IUPAC name of 5-amino-3-(4-nitrophenyl)pentan-2-one;3-(4-aminophenyl)-3-methyl-1-(oxan-4-yl)pyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methanol;3-methyl-3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;oxan-4-one (CID 157436986) is 5-amino-3-(4-nitrophenyl)pentan-2-one;3-(4-aminophenyl)-3-methyl-1-(oxan-4-yl)pyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methanol;3-methyl-3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;oxan-4-one.

What is the SMILES notation for 5-amino-3-(4-nitrophenyl)pentan-2-one;3-(4-aminophenyl)-3-methyl-1-(oxan-4-yl)pyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methanol;3-methyl-3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;oxan-4-one?

The canonical SMILES for 5-amino-3-(4-nitrophenyl)pentan-2-one;3-(4-aminophenyl)-3-methyl-1-(oxan-4-yl)pyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methanol;3-methyl-3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;oxan-4-one is CC(=O)C(CCN)c1ccc([N+](=O)[O-])cc1.CC1(c2ccc(Cc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CCN(C2CCOCC2)C1=O.CC1(c2ccc(N)cc2)CCN(C2CCOCC2)C1=O.CC1(c2ccc([N+](=O)[O-])cc2)CCN(C2CCOCC2)C1=O.CO.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5(C)CCN(C6CCOCC6)C5=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2)c(OC)c1.O=C1C(c2ccc([N+](=O)[O-])cc2)CCN1C1CCOCC1.O=C1CCOCC1.

What is the InChIKey of 5-amino-3-(4-nitrophenyl)pentan-2-one;3-(4-aminophenyl)-3-methyl-1-(oxan-4-yl)pyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methanol;3-methyl-3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;oxan-4-one?

The InChIKey is BRFLVKJMIITSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N4O5.C29H28F2N4O3.C21H18ClF2N3O2.C16H20N2O4.C16H22N2O2.C15H18N2O4.C11H14N2O3.C5H8O2.CH4O/c1-38(15-16-44(37(38)46)26-13-17-49-18-14-26)25-10-7-23(8-11-25)19-30-34-31(42-35(41-30)33-28(39)5-4-6-29(33)40)22-43(36(34)45)21-24-9-12-27(47-2)20-32(24)48-3;1-29(11-12-35(28(29)37)19-9-13-38-14-10-19)18-7-5-17(6-8-18)15-22-25-23(16-32-27(25)36)34-26(33-22)24-20(30)3-2-4-21(24)31;1-28-13-7-6-12(18(8-13)29-2)9-27-10-14-17(11-27)25-21(26-20(14)22)19-15(23)4-3-5-16(19)24;1-16(12-2-4-14(5-3-12)18(20)21)8-9-17(15(16)19)13-6-10-22-11-7-13;1-16(12-2-4-13(17)5-3-12)8-9-18(15(16)19)14-6-10-20-11-7-14;18-15-14(11-1-3-13(4-2-11)17(19)20)5-8-16(15)12-6-9-21-10-7-12;1-8(14)11(6-7-12)9-2-4-10(5-3-9)13(15)16;6-5-1-3-7-4-2-5;1-2/h4-12,20,26H,13-19,21-22H2,1-3H3;2-8,19H,9-16H2,1H3,(H,32,36);3-8H,9-11H2,1-2H3;2-5,13H,6-11H2,1H3;2-5,14H,6-11,17H2,1H3;1-4,12,14H,5-10H2;2-5,11H,6-7,12H2,1H3;1-4H2;2H,1H3.

What are the key properties of 5-amino-3-(4-nitrophenyl)pentan-2-one;3-(4-aminophenyl)-3-methyl-1-(oxan-4-yl)pyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methanol;3-methyl-3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;oxan-4-one?

5-amino-3-(4-nitrophenyl)pentan-2-one;3-(4-aminophenyl)-3-methyl-1-(oxan-4-yl)pyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methanol;3-methyl-3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;oxan-4-one has a molecular weight of 2828.58 g/mol, XLogP of 22.27, 32 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-(4-nitrophenyl)pentan-2-one;3-(4-aminophenyl)-3-methyl-1-(oxan-4-yl)pyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[3-methyl-1-(oxan-4-yl)-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;methanol;3-methyl-3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;3-(4-nitrophenyl)-1-(oxan-4-yl)pyrrolidin-2-one;oxan-4-one is sourced from PubChem (CID 157436986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).