(4R)-4,9-difluoro-N-[[2-[1-(2-methoxyethyl)-2-methylindol-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

C31H28F2N4O5S — CID 170388031

IUPAC(4R)-4,9-difluoro-N-[[2-[1-(2-methoxyethyl)-2-methylindol-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
SMILESCOCCn1c(C)cc2c(-c3ccc4cnc(CNC(=O)c5cc(F)c6c(c5)S(=O)(=O)[C@@H](F)CCO6)cc4n3)cccc21
InChIInChI=1S/C31H28F2N4O5S/c1-18-12-23-22(4-3-5-27(23)37(18)9-11-41-2)25-7-6-19-16-34-21(15-26(19)36-25)17-35-31(38)20-13-24(32)30-28(14-20)43(39,40)29(33)8-10-42-30/h3-7,12-16,29H,8-11,17H2,1-2H3,(H,35,38)/t29-/m1/s1
InChIKeyCXJVGIRAAGTVGR-GDLZYMKVSA-N
MW606.65 g/mol
LogP5.13
Rot. Bonds7

About (4R)-4,9-difluoro-N-[[2-[1-(2-methoxyethyl)-2-methylindol-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide

(4R)-4,9-difluoro-N-[[2-[1-(2-methoxyethyl)-2-methylindol-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (PubChem CID 170388031) has the molecular formula C31H28F2N4O5S and a molecular weight of 606.65 g/mol. Its IUPAC name is (4R)-4,9-difluoro-N-[[2-[1-(2-methoxyethyl)-2-methylindol-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.

Molecular Properties

Compound Name(4R)-4,9-difluoro-N-[[2-[1-(2-methoxyethyl)-2-methylindol-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
PubChem CID170388031
Molecular FormulaC31H28F2N4O5S
Molecular Weight606.65 g/mol
Exact Mass606.17
IUPAC Name(4R)-4,9-difluoro-N-[[2-[1-(2-methoxyethyl)-2-methylindol-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide
SMILESCOCCn1c(C)cc2c(-c3ccc4cnc(CNC(=O)c5cc(F)c6c(c5)S(=O)(=O)[C@@H](F)CCO6)cc4n3)cccc21
InChIInChI=1S/C31H28F2N4O5S/c1-18-12-23-22(4-3-5-27(23)37(18)9-11-41-2)25-7-6-19-16-34-21(15-26(19)36-25)17-35-31(38)20-13-24(32)30-28(14-20)43(39,40)29(33)8-10-42-30/h3-7,12-16,29H,8-11,17H2,1-2H3,(H,35,38)/t29-/m1/s1
InChIKeyCXJVGIRAAGTVGR-GDLZYMKVSA-N
XLogP5.13
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4R)-4,9-difluoro-N-[[2-[1-(2-methoxyethyl)-2-methylindol-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide with MolForge

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Related Compounds

(4R)-N-[[2-[2-(cyclopropylmethoxy)-6-(difluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170333888
(2S,4S)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170334032
(4R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]pyrido[3,4-b]pyrazin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170337714
(2R,4R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-2-methyl-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170337743
4,9-difluoro-N-[(2-iodo-1,6-naphthyridin-7-yl)methyl]-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170387618
(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-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170388032
(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-1,6lambda6-benzoxathiocine-8-carboxamide
CID 170388033
(4R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170388140
(4R)-N-[[6-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]isoquinolin-3-yl]methyl]-4,9-difluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170388145
(4R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170388295
(4R)-4,9-difluoro-N-[[2-(7-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl)-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170388511
(4R)-4,9-difluoro-N-[[2-[6-[(3S)-3-fluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5lambda6-benzoxathiepine-7-carboxamide
CID 170388553

Frequently Asked Questions

What is the IUPAC name of (4R)-4,9-difluoro-N-[[2-[1-(2-methoxyethyl)-2-methylindol-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The IUPAC name of (4R)-4,9-difluoro-N-[[2-[1-(2-methoxyethyl)-2-methylindol-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide (CID 170388031) is (4R)-4,9-difluoro-N-[[2-[1-(2-methoxyethyl)-2-methylindol-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide.
What is the SMILES notation for (4R)-4,9-difluoro-N-[[2-[1-(2-methoxyethyl)-2-methylindol-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The canonical SMILES for (4R)-4,9-difluoro-N-[[2-[1-(2-methoxyethyl)-2-methylindol-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is COCCn1c(C)cc2c(-c3ccc4cnc(CNC(=O)c5cc(F)c6c(c5)S(=O)(=O)[C@@H](F)CCO6)cc4n3)cccc21.
What is the InChIKey of (4R)-4,9-difluoro-N-[[2-[1-(2-methoxyethyl)-2-methylindol-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
The InChIKey is CXJVGIRAAGTVGR-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H28F2N4O5S/c1-18-12-23-22(4-3-5-27(23)37(18)9-11-41-2)25-7-6-19-16-34-21(15-26(19)36-25)17-35-31(38)20-13-24(32)30-28(14-20)43(39,40)29(33)8-10-42-30/h3-7,12-16,29H,8-11,17H2,1-2H3,(H,35,38)/t29-/m1/s1.
What are the key properties of (4R)-4,9-difluoro-N-[[2-[1-(2-methoxyethyl)-2-methylindol-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide?
(4R)-4,9-difluoro-N-[[2-[1-(2-methoxyethyl)-2-methylindol-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide has a molecular weight of 606.65 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4,9-difluoro-N-[[2-[1-(2-methoxyethyl)-2-methylindol-4-yl]-1,6-naphthyridin-7-yl]methyl]-5,5-dioxo-3,4-dihydro-2H-1,5λ6-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170388031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).