(2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C31H30F3N5O6S — CID 170390918

IUPAC(2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCOCCOc1cnc2c(c1)CCCN2c1ccc2cnc(CNC(=O)c3cc(C(F)F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1
InChIInChI=1S/C31H30F3N5O6S/c1-43-7-8-45-22-9-18-3-2-6-39(30(18)36-15-22)28-5-4-19-13-35-21(12-25(19)38-28)14-37-31(40)20-10-23(29(33)34)24-16-44-17-27(32)46(41,42)26(24)11-20/h4-5,9-13,15,27,29H,2-3,6-8,14,16-17H2,1H3,(H,37,40)/t27-/m1/s1
InChIKeyUCPALGFEJXPDPS-HHHXNRCGSA-N
MW657.67 g/mol
LogP4.60
Rot. Bonds9

About (2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

(2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170390918) has the molecular formula C31H30F3N5O6S and a molecular weight of 657.67 g/mol. Its IUPAC name is (2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound Name(2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170390918
Molecular FormulaC31H30F3N5O6S
Molecular Weight657.67 g/mol
Exact Mass657.19
IUPAC Name(2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCOCCOc1cnc2c(c1)CCCN2c1ccc2cnc(CNC(=O)c3cc(C(F)F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1
InChIInChI=1S/C31H30F3N5O6S/c1-43-7-8-45-22-9-18-3-2-6-39(30(18)36-15-22)28-5-4-19-13-35-21(12-25(19)38-28)14-37-31(40)20-10-23(29(33)34)24-16-44-17-27(32)46(41,42)26(24)11-20/h4-5,9-13,15,27,29H,2-3,6-8,14,16-17H2,1H3,(H,37,40)/t27-/m1/s1
InChIKeyUCPALGFEJXPDPS-HHHXNRCGSA-N
XLogP4.60
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.67
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of (2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170390918) is (2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.
What is the SMILES notation for (2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for (2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is COCCOc1cnc2c(c1)CCCN2c1ccc2cnc(CNC(=O)c3cc(C(F)F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1.
What is the InChIKey of (2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is UCPALGFEJXPDPS-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H30F3N5O6S/c1-43-7-8-45-22-9-18-3-2-6-39(30(18)36-15-22)28-5-4-19-13-35-21(12-25(19)38-28)14-37-31(40)20-10-23(29(33)34)24-16-44-17-27(32)46(41,42)26(24)11-20/h4-5,9-13,15,27,29H,2-3,6-8,14,16-17H2,1H3,(H,37,40)/t27-/m1/s1.
What are the key properties of (2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
(2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 657.67 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[6-(2-methoxyethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170390918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).