3-acetyl-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one;3-[4-[4-(3-acetyl-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione;1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione

C107H125F6IN18O13 — CID 161277507

About 3-acetyl-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one;3-[4-[4-(3-acetyl-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione;1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione

3-acetyl-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one;3-[4-[4-(3-acetyl-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione;1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione (PubChem CID 161277507) has the molecular formula C107H125F6IN18O13 and a molecular weight of 2112.18 g/mol. Its IUPAC name is 3-acetyl-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one;3-[4-[4-(3-acetyl-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione;1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-acetyl-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one;3-[4-[4-(3-acetyl-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione;1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione
• PubChem CID: 161277507
• Molecular Formula: C107H125F6IN18O13
• Molecular Weight: 2112.18 g/mol
• Exact Mass: 2110.86
• IUPAC Name: 3-acetyl-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one;3-[4-[4-(3-acetyl-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione;1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione
• SMILES: CC(=O)c1cn(C2CC2)c2c(F)c(N3CCNC(C)C3)c(F)cc2c1=O.CCc1cc(Nc2cc(=O)n(CCCCI)c(=O)[nH]2)ccc1C.CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3C)c(=O)[nH]2)ccc1C.CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(C)=O)cn(C6CC6)c5c4F)CC3C)c(=O)[nH]2)ccc1C
• InChI: InChI=1S/C36H42F2N6O4.C35H40F2N6O5.C19H21F2N3O2.C17H22IN3O2/c1-5-24-16-25(9-8-21(24)2)39-30-18-31(46)43(36(48)40-30)13-7-6-12-41-14-15-42(19-22(41)3)34-29(37)17-27-33(32(34)38)44(26-10-11-26)20-28(23(4)45)35(27)47;1-4-22-15-23(8-7-20(22)2)38-28-17-29(44)42(35(48)39-28)12-6-5-11-40-13-14-41(18-21(40)3)32-27(36)16-25-31(30(32)37)43(24-9-10-24)19-26(33(25)45)34(46)47;1-10-8-23(6-5-22-10)18-15(20)7-13-17(16(18)21)24(12-3-4-12)9-14(11(2)25)19(13)26;1-3-13-10-14(7-6-12(13)2)19-15-11-16(22)21(17(23)20-15)9-5-4-8-18/h8-9,16-18,20,22,26,39H,5-7,10-15,19H2,1-4H3,(H,40,48);7-8,15-17,19,21,24,38H,4-6,9-14,18H2,1-3H3,(H,39,48)(H,46,47);7,9-10,12,22H,3-6,8H2,1-2H3;6-7,10-11,19H,3-5,8-9H2,1-2H3,(H,20,23)
• InChIKey: VEQDFIXGFJHEEZ-UHFFFAOYSA-N
• XLogP: 16.02
• TPSA: 366.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2112.18
LogP ≤ 5	16.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one;3-[4-[4-(3-acetyl-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione;1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione?

The IUPAC name of 3-acetyl-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one;3-[4-[4-(3-acetyl-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione;1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione (CID 161277507) is 3-acetyl-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one;3-[4-[4-(3-acetyl-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione;1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 3-acetyl-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one;3-[4-[4-(3-acetyl-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione;1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione?

The canonical SMILES for 3-acetyl-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one;3-[4-[4-(3-acetyl-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione;1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione is CC(=O)c1cn(C2CC2)c2c(F)c(N3CCNC(C)C3)c(F)cc2c1=O.CCc1cc(Nc2cc(=O)n(CCCCI)c(=O)[nH]2)ccc1C.CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(=O)O)cn(C6CC6)c5c4F)CC3C)c(=O)[nH]2)ccc1C.CCc1cc(Nc2cc(=O)n(CCCCN3CCN(c4c(F)cc5c(=O)c(C(C)=O)cn(C6CC6)c5c4F)CC3C)c(=O)[nH]2)ccc1C.

What is the InChIKey of 3-acetyl-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one;3-[4-[4-(3-acetyl-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione;1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione?

The InChIKey is VEQDFIXGFJHEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N6O4.C35H40F2N6O5.C19H21F2N3O2.C17H22IN3O2/c1-5-24-16-25(9-8-21(24)2)39-30-18-31(46)43(36(48)40-30)13-7-6-12-41-14-15-42(19-22(41)3)34-29(37)17-27-33(32(34)38)44(26-10-11-26)20-28(23(4)45)35(27)47;1-4-22-15-23(8-7-20(22)2)38-28-17-29(44)42(35(48)39-28)12-6-5-11-40-13-14-41(18-21(40)3)32-27(36)16-25-31(30(32)37)43(24-9-10-24)19-26(33(25)45)34(46)47;1-10-8-23(6-5-22-10)18-15(20)7-13-17(16(18)21)24(12-3-4-12)9-14(11(2)25)19(13)26;1-3-13-10-14(7-6-12(13)2)19-15-11-16(22)21(17(23)20-15)9-5-4-8-18/h8-9,16-18,20,22,26,39H,5-7,10-15,19H2,1-4H3,(H,40,48);7-8,15-17,19,21,24,38H,4-6,9-14,18H2,1-3H3,(H,39,48)(H,46,47);7,9-10,12,22H,3-6,8H2,1-2H3;6-7,10-11,19H,3-5,8-9H2,1-2H3,(H,20,23).

What are the key properties of 3-acetyl-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one;3-[4-[4-(3-acetyl-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione;1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione?

3-acetyl-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one;3-[4-[4-(3-acetyl-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione;1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione has a molecular weight of 2112.18 g/mol, XLogP of 16.02, 32 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)quinolin-4-one;3-[4-[4-(3-acetyl-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)-2-methylpiperazin-1-yl]butyl]-6-(3-ethyl-4-methylanilino)-1H-pyrimidine-2,4-dione;1-cyclopropyl-7-[4-[4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butyl]-3-methylpiperazin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;6-(3-ethyl-4-methylanilino)-3-(4-iodobutyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 161277507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).