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

C28H24F3N5O5S — CID 170389932

IUPAC(2R)-N-[[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCc1cc(C(=O)NCc2cc3nc(N4CCOc5ccc(C(F)F)nc54)ccc3cn2)cc2c1COC[C@H](F)S2(=O)=O
InChIInChI=1S/C28H24F3N5O5S/c1-15-8-17(9-23-19(15)13-40-14-24(29)42(23,38)39)28(37)33-12-18-10-21-16(11-32-18)2-5-25(34-21)36-6-7-41-22-4-3-20(26(30)31)35-27(22)36/h2-5,8-11,24,26H,6-7,12-14H2,1H3,(H,33,37)/t24-/m1/s1
InChIKeyVNWKNOUZMVRPJB-XMMPIXPASA-N
MW599.59 g/mol
LogP4.33
Rot. Bonds5

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

(2R)-N-[[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170389932) has the molecular formula C28H24F3N5O5S and a molecular weight of 599.59 g/mol. Its IUPAC name is (2R)-N-[[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170389932
Molecular FormulaC28H24F3N5O5S
Molecular Weight599.59 g/mol
Exact Mass599.15
IUPAC Name(2R)-N-[[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCc1cc(C(=O)NCc2cc3nc(N4CCOc5ccc(C(F)F)nc54)ccc3cn2)cc2c1COC[C@H](F)S2(=O)=O
InChIInChI=1S/C28H24F3N5O5S/c1-15-8-17(9-23-19(15)13-40-14-24(29)42(23,38)39)28(37)33-12-18-10-21-16(11-32-18)2-5-25(34-21)36-6-7-41-22-4-3-20(26(30)31)35-27(22)36/h2-5,8-11,24,26H,6-7,12-14H2,1H3,(H,33,37)/t24-/m1/s1
InChIKeyVNWKNOUZMVRPJB-XMMPIXPASA-N
XLogP4.33
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.59
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-N-[[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-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)-N-[[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of (2R)-N-[[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170389932) is (2R)-N-[[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.
What is the SMILES notation for (2R)-N-[[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for (2R)-N-[[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is Cc1cc(C(=O)NCc2cc3nc(N4CCOc5ccc(C(F)F)nc54)ccc3cn2)cc2c1COC[C@H](F)S2(=O)=O.
What is the InChIKey of (2R)-N-[[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is VNWKNOUZMVRPJB-XMMPIXPASA-N. The full InChI is InChI=1S/C28H24F3N5O5S/c1-15-8-17(9-23-19(15)13-40-14-24(29)42(23,38)39)28(37)33-12-18-10-21-16(11-32-18)2-5-25(34-21)36-6-7-41-22-4-3-20(26(30)31)35-27(22)36/h2-5,8-11,24,26H,6-7,12-14H2,1H3,(H,33,37)/t24-/m1/s1.
What are the key properties of (2R)-N-[[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
(2R)-N-[[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 599.59 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170389932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).