(2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C31H32FN5O5S — CID 170388223

IUPAC(2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCc1cc(C(=O)NCc2cc3nc(-c4cccc(N5C[C@@H](C)O[C@@H](C)C5)n4)ccc3cn2)cc2c1COC[C@H](F)S2(=O)=O
InChIInChI=1S/C31H32FN5O5S/c1-18-9-22(10-28-24(18)16-41-17-29(32)43(28,39)40)31(38)34-13-23-11-27-21(12-33-23)7-8-26(35-27)25-5-4-6-30(36-25)37-14-19(2)42-20(3)15-37/h4-12,19-20,29H,13-17H2,1-3H3,(H,34,38)/t19-,20+,29-/m1/s1
InChIKeyUZBJHMYYZDWWOM-WAPJKPAKSA-N
MW605.69 g/mol
LogP4.14
Rot. Bonds5

About (2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

(2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170388223) has the molecular formula C31H32FN5O5S and a molecular weight of 605.69 g/mol. Its IUPAC name is (2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
PubChem CID170388223
Molecular FormulaC31H32FN5O5S
Molecular Weight605.69 g/mol
Exact Mass605.21
IUPAC Name(2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
SMILESCc1cc(C(=O)NCc2cc3nc(-c4cccc(N5C[C@@H](C)O[C@@H](C)C5)n4)ccc3cn2)cc2c1COC[C@H](F)S2(=O)=O
InChIInChI=1S/C31H32FN5O5S/c1-18-9-22(10-28-24(18)16-41-17-29(32)43(28,39)40)31(38)34-13-23-11-27-21(12-33-23)7-8-26(35-27)25-5-4-6-30(36-25)37-14-19(2)42-20(3)15-37/h4-12,19-20,29H,13-17H2,1-3H3,(H,34,38)/t19-,20+,29-/m1/s1
InChIKeyUZBJHMYYZDWWOM-WAPJKPAKSA-N
XLogP4.14
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.69
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The IUPAC name of (2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170388223) is (2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.
What is the SMILES notation for (2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The canonical SMILES for (2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is Cc1cc(C(=O)NCc2cc3nc(-c4cccc(N5C[C@@H](C)O[C@@H](C)C5)n4)ccc3cn2)cc2c1COC[C@H](F)S2(=O)=O.
What is the InChIKey of (2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
The InChIKey is UZBJHMYYZDWWOM-WAPJKPAKSA-N. The full InChI is InChI=1S/C31H32FN5O5S/c1-18-9-22(10-28-24(18)16-41-17-29(32)43(28,39)40)31(38)34-13-23-11-27-21(12-33-23)7-8-26(35-27)25-5-4-6-30(36-25)37-14-19(2)42-20(3)15-37/h4-12,19-20,29H,13-17H2,1-3H3,(H,34,38)/t19-,20+,29-/m1/s1.
What are the key properties of (2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?
(2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 605.69 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-6-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170388223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).