tert-butyl (4R,7R)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (2R,5R)-4-[6-fluoro-7-[2-fluoro-6-(methoxymethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate

C72H83F4N11O14 — CID 167602034

About tert-butyl (4R,7R)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (2R,5R)-4-[6-fluoro-7-[2-fluoro-6-(methoxymethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate

tert-butyl (4R,7R)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (2R,5R)-4-[6-fluoro-7-[2-fluoro-6-(methoxymethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate (PubChem CID 167602034) has the molecular formula C72H83F4N11O14 and a molecular weight of 1402.51 g/mol. Its IUPAC name is tert-butyl (4R,7R)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (2R,5R)-4-[6-fluoro-7-[2-fluoro-6-(methoxymethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7R)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (2R,5R)-4-[6-fluoro-7-[2-fluoro-6-(methoxymethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
• PubChem CID: 167602034
• Molecular Formula: C72H83F4N11O14
• Molecular Weight: 1402.51 g/mol
• Exact Mass: 1401.61
• IUPAC Name: tert-butyl (4R,7R)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (2R,5R)-4-[6-fluoro-7-[2-fluoro-6-(methoxymethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
• SMILES: COCOc1cccc(F)c1-c1nc2c(cc1F)c(N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CO)c([N+](=O)[O-])c(=O)n2-c1c(C)ccnc1C(C)C.COCOc1cccc(F)c1-c1nc2c(cc1F)c1c(c(=O)n2-c2c(C)ccnc2C(C)C)OC[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN12
• InChI: InChI=1S/C36H42F2N6O8.C36H41F2N5O6/c1-19(2)28-30(20(3)12-13-39-28)43-33-23(14-25(38)29(40-33)27-24(37)10-9-11-26(27)51-18-50-8)31(32(34(43)46)44(48)49)42-15-21(4)41(16-22(42)17-45)35(47)52-36(5,6)7;1-19(2)28-30(20(3)12-13-39-28)43-33-23(14-25(38)29(40-33)27-24(37)10-9-11-26(27)48-18-46-8)31-32(34(43)44)47-17-22-16-41(21(4)15-42(22)31)35(45)49-36(5,6)7/h9-14,19,21-22,45H,15-18H2,1-8H3;9-14,19,21-22H,15-18H2,1-8H3/t2*21-,22-/m11/s1
• InChIKey: JWIPDQDVEQAJDE-WPBPUIOYSA-N
• XLogP: 12.20
• TPSA: 270.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.51
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 tert-butyl (4R,7R)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (2R,5R)-4-[6-fluoro-7-[2-fluoro-6-(methoxymethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (4R,7R)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (2R,5R)-4-[6-fluoro-7-[2-fluoro-6-(methoxymethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate (CID 167602034) is tert-butyl (4R,7R)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (2R,5R)-4-[6-fluoro-7-[2-fluoro-6-(methoxymethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (4R,7R)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (2R,5R)-4-[6-fluoro-7-[2-fluoro-6-(methoxymethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (4R,7R)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (2R,5R)-4-[6-fluoro-7-[2-fluoro-6-(methoxymethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate is COCOc1cccc(F)c1-c1nc2c(cc1F)c(N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1CO)c([N+](=O)[O-])c(=O)n2-c1c(C)ccnc1C(C)C.COCOc1cccc(F)c1-c1nc2c(cc1F)c1c(c(=O)n2-c2c(C)ccnc2C(C)C)OC[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN12.

What is the InChIKey of tert-butyl (4R,7R)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (2R,5R)-4-[6-fluoro-7-[2-fluoro-6-(methoxymethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate?

The InChIKey is JWIPDQDVEQAJDE-WPBPUIOYSA-N. The full InChI is InChI=1S/C36H42F2N6O8.C36H41F2N5O6/c1-19(2)28-30(20(3)12-13-39-28)43-33-23(14-25(38)29(40-33)27-24(37)10-9-11-26(27)51-18-50-8)31(32(34(43)46)44(48)49)42-15-21(4)41(16-22(42)17-45)35(47)52-36(5,6)7;1-19(2)28-30(20(3)12-13-39-28)43-33-23(14-25(38)29(40-33)27-24(37)10-9-11-26(27)48-18-46-8)31-32(34(43)44)47-17-22-16-41(21(4)15-42(22)31)35(45)49-36(5,6)7/h9-14,19,21-22,45H,15-18H2,1-8H3;9-14,19,21-22H,15-18H2,1-8H3/t2*21-,22-/m11/s1.

What are the key properties of tert-butyl (4R,7R)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (2R,5R)-4-[6-fluoro-7-[2-fluoro-6-(methoxymethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate?

tert-butyl (4R,7R)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (2R,5R)-4-[6-fluoro-7-[2-fluoro-6-(methoxymethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 1402.51 g/mol, XLogP of 12.20, 15 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7R)-16-fluoro-15-[2-fluoro-6-(methoxymethoxy)phenyl]-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylate;tert-butyl (2R,5R)-4-[6-fluoro-7-[2-fluoro-6-(methoxymethoxy)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-nitro-2-oxo-1,8-naphthyridin-4-yl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 167602034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).