N-[[2-[7-(difluoromethyl)-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

C27H23F2N5O5S — CID 170544705

IUPACN-[[2-[7-(difluoromethyl)-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
SMILESO=C(NCc1cc2nc(N3CCOc4cc(C(F)F)cnc43)ccc2cn1)c1ccc2c(c1)S(=O)(=O)CCOC2
InChIInChI=1S/C27H23F2N5O5S/c28-25(29)19-9-22-26(31-13-19)34(5-6-39-22)24-4-3-17-12-30-20(11-21(17)33-24)14-32-27(35)16-1-2-18-15-38-7-8-40(36,37)23(18)10-16/h1-4,9-13,25H,5-8,14-15H2,(H,32,35)
InChIKeyCXJICWFBIJGMHH-UHFFFAOYSA-N
MW567.57 g/mol
LogP3.73
Rot. Bonds5

About N-[[2-[7-(difluoromethyl)-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

N-[[2-[7-(difluoromethyl)-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 170544705) has the molecular formula C27H23F2N5O5S and a molecular weight of 567.57 g/mol. Its IUPAC name is N-[[2-[7-(difluoromethyl)-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 NameN-[[2-[7-(difluoromethyl)-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 CID170544705
Molecular FormulaC27H23F2N5O5S
Molecular Weight567.57 g/mol
Exact Mass567.14
IUPAC NameN-[[2-[7-(difluoromethyl)-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
SMILESO=C(NCc1cc2nc(N3CCOc4cc(C(F)F)cnc43)ccc2cn1)c1ccc2c(c1)S(=O)(=O)CCOC2
InChIInChI=1S/C27H23F2N5O5S/c28-25(29)19-9-22-26(31-13-19)34(5-6-39-22)24-4-3-17-12-30-20(11-21(17)33-24)14-32-27(35)16-1-2-18-15-38-7-8-40(36,37)23(18)10-16/h1-4,9-13,25H,5-8,14-15H2,(H,32,35)
InChIKeyCXJICWFBIJGMHH-UHFFFAOYSA-N
XLogP3.73
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[2-[7-(difluoromethyl)-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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Related Compounds

N-[[2-(7-cyclobutyl-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 170545048
N-[[2-[6-(1-methylcyclopropyl)-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 170544953
N-[[2-(6-fluoro-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 170544538
N-[[2-(6-fluoro-5-methoxy-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 170544875
N-[[2-[5-(difluoromethoxy)-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 170545046
N-[[2-(6-cyclopropyl-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 170544586
N-[[2-(5-methyl-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 170544707
N-[[2-[7-(methoxymethyl)-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 170545029
N-[[2-(4,4-dimethyl-2,3-dihydro-1,8-naphthyridin-1-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544821
N-[[2-(5-chloro-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 170545145
N-[[2-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544691
(4R)-4,9-difluoro-N-[[2-[7-[(1S)-1-fluoroethyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170389673

Frequently Asked Questions

What is the IUPAC name of N-[[2-[7-(difluoromethyl)-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 N-[[2-[7-(difluoromethyl)-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 170544705) is N-[[2-[7-(difluoromethyl)-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 N-[[2-[7-(difluoromethyl)-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 N-[[2-[7-(difluoromethyl)-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 O=C(NCc1cc2nc(N3CCOc4cc(C(F)F)cnc43)ccc2cn1)c1ccc2c(c1)S(=O)(=O)CCOC2.
What is the InChIKey of N-[[2-[7-(difluoromethyl)-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 CXJICWFBIJGMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O5S/c28-25(29)19-9-22-26(31-13-19)34(5-6-39-22)24-4-3-17-12-30-20(11-21(17)33-24)14-32-27(35)16-1-2-18-15-38-7-8-40(36,37)23(18)10-16/h1-4,9-13,25H,5-8,14-15H2,(H,32,35).
What are the key properties of N-[[2-[7-(difluoromethyl)-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?
N-[[2-[7-(difluoromethyl)-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 567.57 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[7-(difluoromethyl)-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 170544705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).