N-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane

C54H52ClF6N9O11S — CID 157376014

About N-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane

N-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane (PubChem CID 157376014) has the molecular formula C54H52ClF6N9O11S and a molecular weight of 1184.57 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane.

Molecular Properties

• Compound Name: N-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane
• PubChem CID: 157376014
• Molecular Formula: C54H52ClF6N9O11S
• Molecular Weight: 1184.57 g/mol
• Exact Mass: 1183.31
• IUPAC Name: N-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane
• SMILES: C.C.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Cl)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O.O=C(NCCN1CCNS1(=O)=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(F)(F)CN3
• InChI: InChI=1S/C29H21ClF3N3O6.C23H23F3N6O5S.2CH4/c1-2-42-28(41)20-24(37)22-23(21(30)16(12-34-22)11-15-7-9-17(31)10-8-15)35(27(20)40)13-29(32,33)14-36-25(38)18-5-3-4-6-19(18)26(36)39;24-15-3-1-13(2-4-15)9-14-10-28-18-19-17(14)29-11-23(25,26)12-32(19)22(35)16(20(18)33)21(34)27-5-7-31-8-6-30-38(31,36)37;;/h3-10,12,37H,2,11,13-14H2,1H3;1-4,10,29-30,33H,5-9,11-12H2,(H,27,34);2*1H4
• InChIKey: BKIIYSZGTYICSP-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 264.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.57
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane?

The IUPAC name of N-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane (CID 157376014) is N-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane.

What is the SMILES notation for N-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane?

The canonical SMILES for N-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane is C.C.CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Cl)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O.O=C(NCCN1CCNS1(=O)=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(F)(F)CN3.

What is the InChIKey of N-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane?

The InChIKey is BKIIYSZGTYICSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N3O6.C23H23F3N6O5S.2CH4/c1-2-42-28(41)20-24(37)22-23(21(30)16(12-34-22)11-15-7-9-17(31)10-8-15)35(27(20)40)13-29(32,33)14-36-25(38)18-5-3-4-6-19(18)26(36)39;24-15-3-1-13(2-4-15)9-14-10-28-18-19-17(14)29-11-23(25,26)12-32(19)22(35)16(20(18)33)21(34)27-5-7-31-8-6-30-38(31,36)37;;/h3-10,12,37H,2,11,13-14H2,1H3;1-4,10,29-30,33H,5-9,11-12H2,(H,27,34);2*1H4.

What are the key properties of N-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane?

N-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane has a molecular weight of 1184.57 g/mol, XLogP of 6.64, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-12,12-difluoro-8-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,6,10-triazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraene-3-carboxamide;ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate;methane is sourced from PubChem (CID 157376014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).