(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-1,5λ6-benzoxathiepine-7-carboxamide

C31H31F2N5O5S — CID 170337743

IUPAC(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-1,5λ6-benzoxathiepine-7-carboxamide
SMILESC[C@@H]1C[C@H](F)S(=O)(=O)c2cc(C(=O)NCc3cc4nc(-c5cccc(N6C[C@@H](C)O[C@@H](C)C6)n5)ccc4cn3)cc(F)c2O1
InChIInChI=1S/C31H31F2N5O5S/c1-17-9-28(33)44(40,41)27-11-21(10-23(32)30(27)43-17)31(39)35-14-22-12-26-20(13-34-22)7-8-25(36-26)24-5-4-6-29(37-24)38-15-18(2)42-19(3)16-38/h4-8,10-13,17-19,28H,9,14-16H2,1-3H3,(H,35,39)/t17-,18-,19+,28-/m1/s1
InChIKeySGMFIQPAARWASH-VDYACMRBSA-N
MW623.68 g/mol
LogP4.61
Rot. Bonds5

About (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-1,5λ6-benzoxathiepine-7-carboxamide

(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-1,5λ6-benzoxathiepine-7-carboxamide (PubChem CID 170337743) has the molecular formula C31H31F2N5O5S and a molecular weight of 623.68 g/mol. Its IUPAC name is (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-1,5λ6-benzoxathiepine-7-carboxamide.

Molecular Properties

Compound Name(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-1,5λ6-benzoxathiepine-7-carboxamide
PubChem CID170337743
Molecular FormulaC31H31F2N5O5S
Molecular Weight623.68 g/mol
Exact Mass623.20
IUPAC Name(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-1,5λ6-benzoxathiepine-7-carboxamide
SMILESC[C@@H]1C[C@H](F)S(=O)(=O)c2cc(C(=O)NCc3cc4nc(-c5cccc(N6C[C@@H](C)O[C@@H](C)C6)n5)ccc4cn3)cc(F)c2O1
InChIInChI=1S/C31H31F2N5O5S/c1-17-9-28(33)44(40,41)27-11-21(10-23(32)30(27)43-17)31(39)35-14-22-12-26-20(13-34-22)7-8-25(36-26)24-5-4-6-29(37-24)38-15-18(2)42-19(3)16-38/h4-8,10-13,17-19,28H,9,14-16H2,1-3H3,(H,35,39)/t17-,18-,19+,28-/m1/s1
InChIKeySGMFIQPAARWASH-VDYACMRBSA-N
XLogP4.61
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.68
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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-1,5λ6-benzoxathiepine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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-1,5λ6-benzoxathiepine-7-carboxamide?
The IUPAC name of (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-1,5λ6-benzoxathiepine-7-carboxamide (CID 170337743) is (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-1,5λ6-benzoxathiepine-7-carboxamide.
What is the SMILES notation for (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-1,5λ6-benzoxathiepine-7-carboxamide?
The canonical SMILES for (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-1,5λ6-benzoxathiepine-7-carboxamide is C[C@@H]1C[C@H](F)S(=O)(=O)c2cc(C(=O)NCc3cc4nc(-c5cccc(N6C[C@@H](C)O[C@@H](C)C6)n5)ccc4cn3)cc(F)c2O1.
What is the InChIKey of (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-1,5λ6-benzoxathiepine-7-carboxamide?
The InChIKey is SGMFIQPAARWASH-VDYACMRBSA-N. The full InChI is InChI=1S/C31H31F2N5O5S/c1-17-9-28(33)44(40,41)27-11-21(10-23(32)30(27)43-17)31(39)35-14-22-12-26-20(13-34-22)7-8-25(36-26)24-5-4-6-29(37-24)38-15-18(2)42-19(3)16-38/h4-8,10-13,17-19,28H,9,14-16H2,1-3H3,(H,35,39)/t17-,18-,19+,28-/m1/s1.
What are the key properties of (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-1,5λ6-benzoxathiepine-7-carboxamide?
(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-1,5λ6-benzoxathiepine-7-carboxamide has a molecular weight of 623.68 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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-1,5λ6-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170337743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).