(4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

C28H25ClFN5O6S — CID 170582335

IUPAC(4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
SMILESCCOc1nccc2c1OCCN2c1ccc2cnc(CNC(=O)c3cc(Cl)c4c(c3)S(=O)(=O)[C@@H](F)CCO4)cc2n1
InChIInChI=1S/C28H25ClFN5O6S/c1-2-39-28-26-21(5-7-31-28)35(8-10-41-26)24-4-3-16-14-32-18(13-20(16)34-24)15-33-27(36)17-11-19(29)25-22(12-17)42(37,38)23(30)6-9-40-25/h3-5,7,11-14,23H,2,6,8-10,15H2,1H3,(H,33,36)/t23-/m1/s1
InChIKeyKGFGUBFJJZKBRB-HSZRJFAPSA-N
MW614.06 g/mol
LogP4.39
Rot. Bonds6

About (4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

(4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (PubChem CID 170582335) has the molecular formula C28H25ClFN5O6S and a molecular weight of 614.06 g/mol. Its IUPAC name is (4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.

Molecular Properties

Compound Name(4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
PubChem CID170582335
Molecular FormulaC28H25ClFN5O6S
Molecular Weight614.06 g/mol
Exact Mass613.12
IUPAC Name(4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
SMILESCCOc1nccc2c1OCCN2c1ccc2cnc(CNC(=O)c3cc(Cl)c4c(c3)S(=O)(=O)[C@@H](F)CCO4)cc2n1
InChIInChI=1S/C28H25ClFN5O6S/c1-2-39-28-26-21(5-7-31-28)35(8-10-41-26)24-4-3-16-14-32-18(13-20(16)34-24)15-33-27(36)17-11-19(29)25-22(12-17)42(37,38)23(30)6-9-40-25/h3-5,7,11-14,23H,2,6,8-10,15H2,1H3,(H,33,36)/t23-/m1/s1
InChIKeyKGFGUBFJJZKBRB-HSZRJFAPSA-N
XLogP4.39
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.06
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide with MolForge

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Related Compounds

(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)-9-chloro-4-fluoro-N-[[2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170390461
(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)-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-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)-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-ethyl-2-methoxy-3-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170582277
(4R)-9-bromo-N-[[2-[4,4-difluoro-6-(2-methoxyethoxy)-2,3-dihydro-1,8-naphthyridin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
CID 170391254
(5S)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5,10-difluoro-6,6-dioxo-2,3,4,5-tetrahydro-1,6λ6-benzoxathiocine-8-carboxamide
CID 170388033
(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)-6-chloro-N-[[2-[2-(difluoromethyl)-4-ethoxypyrimidin-5-yl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170391708

Frequently Asked Questions

What is the IUPAC name of (4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The IUPAC name of (4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (CID 170582335) is (4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.
What is the SMILES notation for (4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The canonical SMILES for (4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is CCOc1nccc2c1OCCN2c1ccc2cnc(CNC(=O)c3cc(Cl)c4c(c3)S(=O)(=O)[C@@H](F)CCO4)cc2n1.
What is the InChIKey of (4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The InChIKey is KGFGUBFJJZKBRB-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H25ClFN5O6S/c1-2-39-28-26-21(5-7-31-28)35(8-10-41-26)24-4-3-16-14-32-18(13-20(16)34-24)15-33-27(36)17-11-19(29)25-22(12-17)42(37,38)23(30)6-9-40-25/h3-5,7,11-14,23H,2,6,8-10,15H2,1H3,(H,33,36)/t23-/m1/s1.
What are the key properties of (4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
(4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide has a molecular weight of 614.06 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-9-chloro-N-[[2-(5-ethoxy-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl)-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170582335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).