(4R)-N-[[2-(5-ethoxy-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

C29H27F2N5O5S — CID 170388032

IUPAC(4R)-N-[[2-(5-ethoxy-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
SMILESCCOc1ccnc2c1CCCN2c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)CCO4)cc2n1
InChIInChI=1S/C29H27F2N5O5S/c1-2-40-23-7-9-32-28-20(23)4-3-10-36(28)26-6-5-17-15-33-19(14-22(17)35-26)16-34-29(37)18-12-21(30)27-24(13-18)42(38,39)25(31)8-11-41-27/h5-7,9,12-15,25H,2-4,8,10-11,16H2,1H3,(H,34,37)/t25-/m1/s1
InChIKeyUXMUQVLFGUJDHT-RUZDIDTESA-N
MW595.63 g/mol
LogP4.43
Rot. Bonds6

About (4R)-N-[[2-(5-ethoxy-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

(4R)-N-[[2-(5-ethoxy-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 (PubChem CID 170388032) has the molecular formula C29H27F2N5O5S and a molecular weight of 595.63 g/mol. Its IUPAC name is (4R)-N-[[2-(5-ethoxy-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.

Molecular Properties

Compound Name(4R)-N-[[2-(5-ethoxy-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
PubChem CID170388032
Molecular FormulaC29H27F2N5O5S
Molecular Weight595.63 g/mol
Exact Mass595.17
IUPAC Name(4R)-N-[[2-(5-ethoxy-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
SMILESCCOc1ccnc2c1CCCN2c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)CCO4)cc2n1
InChIInChI=1S/C29H27F2N5O5S/c1-2-40-23-7-9-32-28-20(23)4-3-10-36(28)26-6-5-17-15-33-19(14-22(17)35-26)16-34-29(37)18-12-21(30)27-24(13-18)42(38,39)25(31)8-11-41-27/h5-7,9,12-15,25H,2-4,8,10-11,16H2,1H3,(H,34,37)/t25-/m1/s1
InChIKeyUXMUQVLFGUJDHT-RUZDIDTESA-N
XLogP4.43
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.63
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4R)-N-[[2-(5-ethoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[[2-(5-ethoxy-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?
The IUPAC name of (4R)-N-[[2-(5-ethoxy-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 170388032) is (4R)-N-[[2-(5-ethoxy-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.
What is the SMILES notation for (4R)-N-[[2-(5-ethoxy-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?
The canonical SMILES for (4R)-N-[[2-(5-ethoxy-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 is CCOc1ccnc2c1CCCN2c1ccc2cnc(CNC(=O)c3cc(F)c4c(c3)S(=O)(=O)[C@@H](F)CCO4)cc2n1.
What is the InChIKey of (4R)-N-[[2-(5-ethoxy-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?
The InChIKey is UXMUQVLFGUJDHT-RUZDIDTESA-N. The full InChI is InChI=1S/C29H27F2N5O5S/c1-2-40-23-7-9-32-28-20(23)4-3-10-36(28)26-6-5-17-15-33-19(14-22(17)35-26)16-34-29(37)18-12-21(30)27-24(13-18)42(38,39)25(31)8-11-41-27/h5-7,9,12-15,25H,2-4,8,10-11,16H2,1H3,(H,34,37)/t25-/m1/s1.
What are the key properties of (4R)-N-[[2-(5-ethoxy-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?
(4R)-N-[[2-(5-ethoxy-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 has a molecular weight of 595.63 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[[2-(5-ethoxy-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 is sourced from PubChem (CID 170388032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).