Question 1

What is the IUPAC name of disodium;bis(tert-butyl 3-amino-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate);tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate;N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-14,17-dioxo-15-phenylmethoxy-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide;bis(N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-15-hydroxy-14,17-dioxo-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide);methane;methyl 1-(7,8-difluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl)-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate;2,2,2-trifluoroacetaldehyde?

Accepted Answer

The IUPAC name of disodium;bis(tert-butyl 3-amino-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate);tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate;N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-14,17-dioxo-15-phenylmethoxy-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide;bis(N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-15-hydroxy-14,17-dioxo-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide);methane;methyl 1-(7,8-difluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl)-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate;2,2,2-trifluoroacetaldehyde (CID 160562447) is disodium;bis(tert-butyl 3-amino-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate);tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate;N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-14,17-dioxo-15-phenylmethoxy-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide;bis(N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-15-hydroxy-14,17-dioxo-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide);methane;methyl 1-(7,8-difluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl)-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate;2,2,2-trifluoroacetaldehyde.

Question 2

What is the SMILES notation for disodium;bis(tert-butyl 3-amino-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate);tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate;N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-14,17-dioxo-15-phenylmethoxy-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide;bis(N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-15-hydroxy-14,17-dioxo-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide);methane;methyl 1-(7,8-difluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl)-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate;2,2,2-trifluoroacetaldehyde?

Accepted Answer

The canonical SMILES for disodium;bis(tert-butyl 3-amino-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate);tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate;N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-14,17-dioxo-15-phenylmethoxy-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide;bis(N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-15-hydroxy-14,17-dioxo-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide);methane;methyl 1-(7,8-difluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl)-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate;2,2,2-trifluoroacetaldehyde is C.CC(C)(C)OC(=O)N1CC(N)COc2cc(F)c(F)cc21.CC(C)(C)OC(=O)N1CC(N)COc2cc(F)c(F)cc21.COC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)NCc2c(F)cc(F)cc2F)cn1C1CNc2cc(F)c(F)cc2OC1.COC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)NCc2ccc(F)cc2F)cn1C1COc2cc(F)c(F)cc2N(C(=O)OC(C)(C)C)C1.COC(=O)c1occ(C(=O)NCc2c(F)cc(F)cc2F)c(=O)c1OCc1ccccc1.O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1CC2COc2cc(F)c(F)cc21.O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1CC2COc2cc(F)c(F)cc21.O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CC2COc2cc(F)c(F)cc21.O=CC(F)(F)F.O=CO[O-].O=CO[O-].[Na+].[Na+].

Question 3

What is the InChIKey of disodium;bis(tert-butyl 3-amino-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate);tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate;N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-14,17-dioxo-15-phenylmethoxy-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide;bis(N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-15-hydroxy-14,17-dioxo-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide);methane;methyl 1-(7,8-difluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl)-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate;2,2,2-trifluoroacetaldehyde?

Accepted Answer

The InChIKey is QZMLXLWSIFPNHX-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H33F4N3O8.C31H24F5N3O6.C30H21F4N3O5.2C23H15F4N3O5.C22H16F3NO6.2C14H18F2N2O3.C2HF3O.2CH2O3.CH4.2Na/c1-36(2,3)51-35(47)43-16-23(19-49-29-14-27(40)26(39)13-28(29)43)42-17-24(33(45)41-15-21-10-11-22(37)12-25(21)38)31(44)32(30(42)34(46)48-4)50-18-20-8-6-5-7-9-20;1-43-31(42)27-29(45-14-16-5-3-2-4-6-16)28(40)20(30(41)38-12-19-21(33)7-17(32)8-22(19)34)13-39(27)18-11-37-25-9-23(35)24(36)10-26(25)44-15-18;31-18-7-6-17(21(32)8-18)11-35-29(39)20-13-36-19-12-37(24-9-22(33)23(34)10-25(24)41-15-19)30(40)26(36)28(27(20)38)42-14-16-4-2-1-3-5-16;2*24-11-2-1-10(14(25)3-11)6-28-22(33)13-8-29-12-7-30(23(34)19(29)21(32)20(13)31)17-4-15(26)16(27)5-18(17)35-9-12;1-30-22(29)20-19(31-10-12-5-3-2-4-6-12)18(27)15(11-32-20)21(28)26-9-14-16(24)7-13(23)8-17(14)25;2*1-14(2,3)21-13(19)18-6-8(17)7-20-12-5-10(16)9(15)4-11(12)18;3-2(4,5)1-6;2*2-1-4-3;;;/h5-14,17,23H,15-16,18-19H2,1-4H3,(H,41,45);2-10,13,18,37H,11-12,14-15H2,1H3,(H,38,41);1-10,13,19H,11-12,14-15H2,(H,35,39);2*1-5,8,12,32H,6-7,9H2,(H,28,33);2-8,11H,9-10H2,1H3,(H,26,28);2*4-5,8H,6-7,17H2,1-3H3;1H;2*1,3H;1H4;;/q;;;;;;;;;;;;2*+1/p-2.

Question 4

What are the key properties of disodium;bis(tert-butyl 3-amino-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate);tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate;N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-14,17-dioxo-15-phenylmethoxy-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide;bis(N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-15-hydroxy-14,17-dioxo-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide);methane;methyl 1-(7,8-difluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl)-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate;2,2,2-trifluoroacetaldehyde?

Accepted Answer

disodium;bis(tert-butyl 3-amino-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate);tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate;N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-14,17-dioxo-15-phenylmethoxy-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide;bis(N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-15-hydroxy-14,17-dioxo-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide);methane;methyl 1-(7,8-difluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl)-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate;2,2,2-trifluoroacetaldehyde has a molecular weight of 4229.52 g/mol, XLogP of 21.20, 37 rotatable bonds, 11 hydrogen bond donors, and 56 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for disodium;bis(tert-butyl 3-amino-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate);tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate;N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-14,17-dioxo-15-phenylmethoxy-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide;bis(N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-15-hydroxy-14,17-dioxo-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide);methane;methyl 1-(7,8-difluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl)-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160562447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	disodium;bis(tert-butyl 3-amino-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate);tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate;N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-14,17-dioxo-15-phenylmethoxy-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide;bis(N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-15-hydroxy-14,17-dioxo-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide);methane;methyl 1-(7,8-difluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl)-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate;2,2,2-trifluoroacetaldehyde
PubChem CID	160562447
Molecular Formula	C198H167F31N20Na2O48
Molecular Weight	4229.52 g/mol
Exact Mass	4227.05
IUPAC Name	disodium;bis(tert-butyl 3-amino-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate);tert-butyl 3-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-methoxycarbonyl-4-oxo-3-phenylmethoxy-1-pyridinyl]-7,8-difluoro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate;N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-14,17-dioxo-15-phenylmethoxy-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide;bis(N-[(2,4-difluorophenyl)methyl]-4,5-difluoro-15-hydroxy-14,17-dioxo-8-oxa-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide);methane;methyl 1-(7,8-difluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl)-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate;2,2,2-trifluoroacetaldehyde
SMILES	C.CC(C)(C)OC(=O)N1CC(N)COc2cc(F)c(F)cc21.CC(C)(C)OC(=O)N1CC(N)COc2cc(F)c(F)cc21.COC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)NCc2c(F)cc(F)cc2F)cn1C1CNc2cc(F)c(F)cc2OC1.COC(=O)c1c(OCc2ccccc2)c(=O)c(C(=O)NCc2ccc(F)cc2F)cn1C1COc2cc(F)c(F)cc2N(C(=O)OC(C)(C)C)C1.COC(=O)c1occ(C(=O)NCc2c(F)cc(F)cc2F)c(=O)c1OCc1ccccc1.O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1CC2COc2cc(F)c(F)cc21.O=C(NCc1ccc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1CC2COc2cc(F)c(F)cc21.O=C(NCc1ccc(F)cc1F)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CC2COc2cc(F)c(F)cc21.O=CC(F)(F)F.O=CO[O-].O=CO[O-].[Na+].[Na+]
InChI	InChI=1S/C36H33F4N3O8.C31H24F5N3O6.C30H21F4N3O5.2C23H15F4N3O5.C22H16F3NO6.2C14H18F2N2O3.C2HF3O.2CH2O3.CH4.2Na/c1-36(2,3)51-35(47)43-16-23(19-49-29-14-27(40)26(39)13-28(29)43)42-17-24(33(45)41-15-21-10-11-22(37)12-25(21)38)31(44)32(30(42)34(46)48-4)50-18-20-8-6-5-7-9-20;1-43-31(42)27-29(45-14-16-5-3-2-4-6-16)28(40)20(30(41)38-12-19-21(33)7-17(32)8-22(19)34)13-39(27)18-11-37-25-9-23(35)24(36)10-26(25)44-15-18;31-18-7-6-17(21(32)8-18)11-35-29(39)20-13-36-19-12-37(24-9-22(33)23(34)10-25(24)41-15-19)30(40)26(36)28(27(20)38)42-14-16-4-2-1-3-5-16;224-11-2-1-10(14(25)3-11)6-28-22(33)13-8-29-12-7-30(23(34)19(29)21(32)20(13)31)17-4-15(26)16(27)5-18(17)35-9-12;1-30-22(29)20-19(31-10-12-5-3-2-4-6-12)18(27)15(11-32-20)21(28)26-9-14-16(24)7-13(23)8-17(14)25;21-14(2,3)21-13(19)18-6-8(17)7-20-12-5-10(16)9(15)4-11(12)18;3-2(4,5)1-6;22-1-4-3;;;/h5-14,17,23H,15-16,18-19H2,1-4H3,(H,41,45);2-10,13,18,37H,11-12,14-15H2,1H3,(H,38,41);1-10,13,19H,11-12,14-15H2,(H,35,39);21-5,8,12,32H,6-7,9H2,(H,28,33);2-8,11H,9-10H2,1H3,(H,26,28);24-5,8H,6-7,17H2,1-3H3;1H;21,3H;1H4;;/q;;;;;;;;;;;;2*+1/p-2
InChIKey	QZMLXLWSIFPNHX-UHFFFAOYSA-L
XLogP	21.20
TPSA	865.11 Å²
H-Bond Donors	11
H-Bond Acceptors	56
Rotatable Bonds	37
Heavy Atoms	299
Complexity	—

Rule	Value
MW ≤ 500	4229.52
LogP ≤ 5	21.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	56

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions