4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide

C30H28F2N6O4S — CID 170582344

IUPAC4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide
SMILESCC1CCN1c1cnc2c(c1)OCCN2c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)C(F)CCO4)cc2n1
InChIInChI=1S/C30H28F2N6O4S/c1-17-4-6-37(17)21-13-24-29(34-16-21)38(7-9-41-24)27-3-2-18-14-33-20(12-23(18)36-27)15-35-30(39)19-10-22(31)28-25(11-19)43(40)26(32)5-8-42-28/h2-3,10-14,16-17,26H,4-9,15H2,1H3,(H,35,39)
InChIKeyVWBRXHQANCJCMP-UHFFFAOYSA-N
MW606.66 g/mol
LogP4.41
Rot. Bonds5

About 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide

4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide (PubChem CID 170582344) has the molecular formula C30H28F2N6O4S and a molecular weight of 606.66 g/mol. Its IUPAC name is 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide.

Molecular Properties

Compound Name4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide
PubChem CID170582344
Molecular FormulaC30H28F2N6O4S
Molecular Weight606.66 g/mol
Exact Mass606.19
IUPAC Name4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide
SMILESCC1CCN1c1cnc2c(c1)OCCN2c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)C(F)CCO4)cc2n1
InChIInChI=1S/C30H28F2N6O4S/c1-17-4-6-37(17)21-13-24-29(34-16-21)38(7-9-41-24)27-3-2-18-14-33-20(12-23(18)36-27)15-35-30(39)19-10-22(31)28-25(11-19)43(40)26(32)5-8-42-28/h2-3,10-14,16-17,26H,4-9,15H2,1H3,(H,35,39)
InChIKeyVWBRXHQANCJCMP-UHFFFAOYSA-N
XLogP4.41
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.66
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide with MolForge

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Related Compounds

N-[[2-[7-(3,3-difluoroazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide
CID 170582226
difluoromethylcyclopropane;N-[[2-(2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide
CID 170582213
2,6-difluoro-N-[[2-(7-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-1-oxo-3,5-dihydro-2H-4,1λ4-benzoxathiepine-8-carboxamide
CID 170582329
(4R)-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170388589
(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
(4R)-4,9-difluoro-5,5-dioxo-N-[[2-(7-prop-1-ynyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 176652107
(4R)-N-[[2-[7-(1-bicyclo[1.1.1]pentanyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170389049
(4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide
CID 170549440
(4R)-4,9-difluoro-N-[[2-[6-[(1R,2R)-2-methylcyclopropyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170391716
(4R)-N-[[2-[6-(difluoromethoxy)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170389872
(4R)-N-[[2-(6-cyclopropyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-2,2,3,3-tetradeuterio-4,9-difluoro-5,5-dioxo-4H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170521147
(2R)-N-[[2-[7-[1-(difluoromethyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-2,6-difluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170388299

Frequently Asked Questions

What is the IUPAC name of 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide?
The IUPAC name of 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide (CID 170582344) is 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide.
What is the SMILES notation for 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide?
The canonical SMILES for 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide is CC1CCN1c1cnc2c(c1)OCCN2c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)C(F)CCO4)cc2n1.
What is the InChIKey of 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide?
The InChIKey is VWBRXHQANCJCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O4S/c1-17-4-6-37(17)21-13-24-29(34-16-21)38(7-9-41-24)27-3-2-18-14-33-20(12-23(18)36-27)15-35-30(39)19-10-22(31)28-25(11-19)43(40)26(32)5-8-42-28/h2-3,10-14,16-17,26H,4-9,15H2,1H3,(H,35,39).
What are the key properties of 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide?
4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide has a molecular weight of 606.66 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-difluoro-N-[[2-[7-(2-methylazetidin-1-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5-oxo-3,4-dihydro-2H-1,5λ4-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170582344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).