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

C28H23F4N5O5S — CID 170390038

IUPAC(2R)-N-[(1S)-1-[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]ethyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESC[C@H](NC(=O)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2)c1cc2nc(N3CCOc4ccc(C(F)F)nc43)ccc2cn1
InChIInChI=1S/C28H23F4N5O5S/c1-14(34-28(38)16-8-18(29)17-12-41-13-24(30)43(39,40)23(17)9-16)20-10-21-15(11-33-20)2-5-25(35-21)37-6-7-42-22-4-3-19(26(31)32)36-27(22)37/h2-5,8-11,14,24,26H,6-7,12-13H2,1H3,(H,34,38)/t14-,24+/m0/s1
InChIKeyGEQBHTKXTBDERK-LFPIHBKWSA-N
MW617.58 g/mol
LogP4.72
Rot. Bonds5

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

(2R)-N-[(1S)-1-[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]ethyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170390038) has the molecular formula C28H23F4N5O5S and a molecular weight of 617.58 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]ethyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]ethyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170390038
Molecular FormulaC28H23F4N5O5S
Molecular Weight617.58 g/mol
Exact Mass617.14
IUPAC Name(2R)-N-[(1S)-1-[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]ethyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESC[C@H](NC(=O)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2)c1cc2nc(N3CCOc4ccc(C(F)F)nc43)ccc2cn1
InChIInChI=1S/C28H23F4N5O5S/c1-14(34-28(38)16-8-18(29)17-12-41-13-24(30)43(39,40)23(17)9-16)20-10-21-15(11-33-20)2-5-25(35-21)37-6-7-42-22-4-3-19(26(31)32)36-27(22)37/h2-5,8-11,14,24,26H,6-7,12-13H2,1H3,(H,34,38)/t14-,24+/m0/s1
InChIKeyGEQBHTKXTBDERK-LFPIHBKWSA-N
XLogP4.72
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-N-[(1S)-1-[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]ethyl]-2,6-difluoro-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-[(1S)-1-[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]ethyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of (2R)-N-[(1S)-1-[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]ethyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170390038) is (2R)-N-[(1S)-1-[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]ethyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.
What is the SMILES notation for (2R)-N-[(1S)-1-[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]ethyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for (2R)-N-[(1S)-1-[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]ethyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is C[C@H](NC(=O)c1cc(F)c2c(c1)S(=O)(=O)[C@@H](F)COC2)c1cc2nc(N3CCOc4ccc(C(F)F)nc43)ccc2cn1.
What is the InChIKey of (2R)-N-[(1S)-1-[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]ethyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is GEQBHTKXTBDERK-LFPIHBKWSA-N. The full InChI is InChI=1S/C28H23F4N5O5S/c1-14(34-28(38)16-8-18(29)17-12-41-13-24(30)43(39,40)23(17)9-16)20-10-21-15(11-33-20)2-5-25(35-21)37-6-7-42-22-4-3-19(26(31)32)36-27(22)37/h2-5,8-11,14,24,26H,6-7,12-13H2,1H3,(H,34,38)/t14-,24+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]ethyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
(2R)-N-[(1S)-1-[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]ethyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 617.58 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-[2-[6-(difluoromethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]ethyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170390038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).