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

C30H28F3N5O7S — CID 170390917

IUPAC(2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[7-(2-methoxyethoxy)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCOCCOc1cnc2c(c1)OCCN2c1ccc2cnc(CNC(=O)c3cc(C(F)F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1
InChIInChI=1S/C30H28F3N5O7S/c1-42-6-7-44-20-11-24-29(35-14-20)38(4-5-45-24)27-3-2-17-12-34-19(10-23(17)37-27)13-36-30(39)18-8-21(28(32)33)22-15-43-16-26(31)46(40,41)25(22)9-18/h2-3,8-12,14,26,28H,4-7,13,15-16H2,1H3,(H,36,39)/t26-/m1/s1
InChIKeyQAQCJCDRXPUNJW-AREMUKBSSA-N
MW659.64 g/mol
LogP4.05
Rot. Bonds9

About (2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[7-(2-methoxyethoxy)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-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-[7-(2-methoxyethoxy)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170390917) has the molecular formula C30H28F3N5O7S and a molecular weight of 659.64 g/mol. Its IUPAC name is (2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[7-(2-methoxyethoxy)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-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-[7-(2-methoxyethoxy)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170390917
Molecular FormulaC30H28F3N5O7S
Molecular Weight659.64 g/mol
Exact Mass659.17
IUPAC Name(2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[7-(2-methoxyethoxy)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCOCCOc1cnc2c(c1)OCCN2c1ccc2cnc(CNC(=O)c3cc(C(F)F)c4c(c3)S(=O)(=O)[C@@H](F)COC4)cc2n1
InChIInChI=1S/C30H28F3N5O7S/c1-42-6-7-44-20-11-24-29(35-14-20)38(4-5-45-24)27-3-2-17-12-34-19(10-23(17)37-27)13-36-30(39)18-8-21(28(32)33)22-15-43-16-26(31)46(40,41)25(22)9-18/h2-3,8-12,14,26,28H,4-7,13,15-16H2,1H3,(H,36,39)/t26-/m1/s1
InChIKeyQAQCJCDRXPUNJW-AREMUKBSSA-N
XLogP4.05
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.64
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[7-(2-methoxyethoxy)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-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-[7-(2-methoxyethoxy)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-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-[7-(2-methoxyethoxy)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170390917) is (2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[7-(2-methoxyethoxy)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-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-[7-(2-methoxyethoxy)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-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-[7-(2-methoxyethoxy)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is COCCOc1cnc2c(c1)OCCN2c1ccc2cnc(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-[7-(2-methoxyethoxy)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is QAQCJCDRXPUNJW-AREMUKBSSA-N. The full InChI is InChI=1S/C30H28F3N5O7S/c1-42-6-7-44-20-11-24-29(35-14-20)38(4-5-45-24)27-3-2-17-12-34-19(10-23(17)37-27)13-36-30(39)18-8-21(28(32)33)22-15-43-16-26(31)46(40,41)25(22)9-18/h2-3,8-12,14,26,28H,4-7,13,15-16H2,1H3,(H,36,39)/t26-/m1/s1.
What are the key properties of (2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[7-(2-methoxyethoxy)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-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-[7-(2-methoxyethoxy)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 659.64 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(difluoromethyl)-2-fluoro-N-[[2-[7-(2-methoxyethoxy)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170390917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).