bis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide

C140H177F10N10O44P5 — CID 158657193

IUPACbis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
SMILESCC(C)OC(=O)OCOP(=O)(CCCCC1Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)C1(C)C)OCOC(=O)OC(C)C.CC(C)OC(=O)OCOP(=O)(CCCCC1Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)C1(C)C)OCOC(=O)OC(C)C.CC1(C)C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2CC1CCCCP(C)(=O)O.CC1(C)C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2CC1CCCCP(C)(=O)O.CCOP(C)(=O)CCCCC1Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)C1(C)C
InChIInChI=1S/2C33H43F2N2O13P.C26H33F2N2O6P.2C24H29F2N2O6P/c2*1-19(2)49-31(42)45-17-47-51(44,48-18-46-32(43)50-20(3)4)12-8-7-9-22-15-37-16-24(27(38)28(39)26(37)29(40)33(22,5)6)30(41)36-14-21-10-11-23(34)13-25(21)35;1-5-36-37(4,35)11-7-6-8-17-14-30-15-19(22(31)23(32)21(30)24(33)26(17,2)3)25(34)29-13-16-9-10-18(27)12-20(16)28;2*1-24(2)15(6-4-5-9-35(3,33)34)12-28-13-17(20(29)21(30)19(28)22(24)31)23(32)27-11-14-7-8-16(25)10-18(14)26/h2*10-11,13,16,19-20,22,39H,7-9,12,14-15,17-18H2,1-6H3,(H,36,41);9-10,12,15,17,32H,5-8,11,13-14H2,1-4H3,(H,29,34);2*7-8,10,13,15,30H,4-6,9,11-12H2,1-3H3,(H,27,32)(H,33,34)
InChIKeyICHFRJVAOONQBQ-UHFFFAOYSA-N
MW3048.83 g/mol
LogP24.13
Rot. Bonds58

About bis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide

bis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide (PubChem CID 158657193) has the molecular formula C140H177F10N10O44P5 and a molecular weight of 3048.83 g/mol. Its IUPAC name is bis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide.

Molecular Properties

Compound Namebis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
PubChem CID158657193
Molecular FormulaC140H177F10N10O44P5
Molecular Weight3048.83 g/mol
Exact Mass3047.04
IUPAC Namebis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
SMILESCC(C)OC(=O)OCOP(=O)(CCCCC1Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)C1(C)C)OCOC(=O)OC(C)C.CC(C)OC(=O)OCOP(=O)(CCCCC1Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)C1(C)C)OCOC(=O)OC(C)C.CC1(C)C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2CC1CCCCP(C)(=O)O.CC1(C)C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2CC1CCCCP(C)(=O)O.CCOP(C)(=O)CCCCC1Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)C1(C)C
InChIInChI=1S/2C33H43F2N2O13P.C26H33F2N2O6P.2C24H29F2N2O6P/c2*1-19(2)49-31(42)45-17-47-51(44,48-18-46-32(43)50-20(3)4)12-8-7-9-22-15-37-16-24(27(38)28(39)26(37)29(40)33(22,5)6)30(41)36-14-21-10-11-23(34)13-25(21)35;1-5-36-37(4,35)11-7-6-8-17-14-30-15-19(22(31)23(32)21(30)24(33)26(17,2)3)25(34)29-13-16-9-10-18(27)12-20(16)28;2*1-24(2)15(6-4-5-9-35(3,33)34)12-28-13-17(20(29)21(30)19(28)22(24)31)23(32)27-11-14-7-8-16(25)10-18(14)26/h2*10-11,13,16,19-20,22,39H,7-9,12,14-15,17-18H2,1-6H3,(H,36,41);9-10,12,15,17,32H,5-8,11,13-14H2,1-4H3,(H,29,34);2*7-8,10,13,15,30H,4-6,9,11-12H2,1-3H3,(H,27,32)(H,33,34)
InChIKeyICHFRJVAOONQBQ-UHFFFAOYSA-N
XLogP24.13
TPSA756.08 Ų
H-Bond Donors12
H-Bond Acceptors47
Rotatable Bonds58
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003048.83
LogP ≤ 524.13
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide with MolForge

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-7-[3-[ethoxy(methyl)phosphoryl]propoxy]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 134271357
[2-[7'-[(2,4-difluorophenyl)methylcarbamoyl]-5'-hydroxy-3'-methyl-4',6'-dioxospiro[cyclopentane-1,2'-pyrido[2,1-f][1,2,4]triazine]-1'-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 140943092
[2-[(4R)-7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxolane]-2-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl acetate
CID 121402191
(7R,8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-7-methoxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 122471206
N-[(2,4-difluorophenyl)methyl]-3-ethenyl-2-ethyl-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 175637376
[2-[7'-[(2-fluoro-4-methylphenyl)methylcarbamoyl]-5'-hydroxy-1'-methyl-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 167067853
7-[butyl(methyl)amino]-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 145161091
(8S)-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-2,9-dioxo-8-propyl-6,7-dihydroquinolizine-3-carboxamide
CID 155273828
CID 159034545
CID 159034545
N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-(2-methoxyethyl)-8-methyl-7-[methyl(propyl)amino]-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 145161108
8-butyl-N-[(2,4-difluorophenyl)methyl]-1-hydroxy-8-methyl-7-(2-nitrosoethoxy)-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 145161135
(5S)-N-[(2,4-difluorophenyl)methyl]-10-hydroxy-5-methyl-8,11-dioxo-4-propan-2-yl-3-propyl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 134378954

Frequently Asked Questions

What is the IUPAC name of bis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide?
The IUPAC name of bis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide (CID 158657193) is bis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide.
What is the SMILES notation for bis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide?
The canonical SMILES for bis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide is CC(C)OC(=O)OCOP(=O)(CCCCC1Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)C1(C)C)OCOC(=O)OC(C)C.CC(C)OC(=O)OCOP(=O)(CCCCC1Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)C1(C)C)OCOC(=O)OC(C)C.CC1(C)C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2CC1CCCCP(C)(=O)O.CC1(C)C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2CC1CCCCP(C)(=O)O.CCOP(C)(=O)CCCCC1Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)C1(C)C.
What is the InChIKey of bis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide?
The InChIKey is ICHFRJVAOONQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H43F2N2O13P.C26H33F2N2O6P.2C24H29F2N2O6P/c2*1-19(2)49-31(42)45-17-47-51(44,48-18-46-32(43)50-20(3)4)12-8-7-9-22-15-37-16-24(27(38)28(39)26(37)29(40)33(22,5)6)30(41)36-14-21-10-11-23(34)13-25(21)35;1-5-36-37(4,35)11-7-6-8-17-14-30-15-19(22(31)23(32)21(30)24(33)26(17,2)3)25(34)29-13-16-9-10-18(27)12-20(16)28;2*1-24(2)15(6-4-5-9-35(3,33)34)12-28-13-17(20(29)21(30)19(28)22(24)31)23(32)27-11-14-7-8-16(25)10-18(14)26/h2*10-11,13,16,19-20,22,39H,7-9,12,14-15,17-18H2,1-6H3,(H,36,41);9-10,12,15,17,32H,5-8,11,13-14H2,1-4H3,(H,29,34);2*7-8,10,13,15,30H,4-6,9,11-12H2,1-3H3,(H,27,32)(H,33,34).
What are the key properties of bis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide?
bis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide has a molecular weight of 3048.83 g/mol, XLogP of 24.13, 58 rotatable bonds, 12 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-methylphosphinic acid);bis([4-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-hydroxy-2,2-dimethyl-1,8-dioxo-3,4-dihydroquinolizin-3-yl]butyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate);N-[(2,4-difluorophenyl)methyl]-7-[4-[ethoxy(methyl)phosphoryl]butyl]-1-hydroxy-8,8-dimethyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide is sourced from PubChem (CID 158657193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).