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

C31H33FN6O4S — CID 170337793

IUPAC(2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxamide
SMILESC[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)[C@@H](F)CN(C)C6)cc4n3)n2)C[C@H](C)O1
InChIInChI=1S/C31H33FN6O4S/c1-19-15-38(16-20(2)42-19)30-6-4-5-25(36-30)26-10-9-22-13-33-24(12-27(22)35-26)14-34-31(39)21-7-8-23-17-37(3)18-29(32)43(40,41)28(23)11-21/h4-13,19-20,29H,14-18H2,1-3H3,(H,34,39)/t19-,20+,29-/m1/s1
InChIKeyGFHOETHKIGPHIU-WAPJKPAKSA-N
MW604.71 g/mol
LogP3.75
Rot. Bonds5

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

(2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxamide (PubChem CID 170337793) has the molecular formula C31H33FN6O4S and a molecular weight of 604.71 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-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-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-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxamide
PubChem CID170337793
Molecular FormulaC31H33FN6O4S
Molecular Weight604.71 g/mol
Exact Mass604.23
IUPAC Name(2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxamide
SMILESC[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)[C@@H](F)CN(C)C6)cc4n3)n2)C[C@H](C)O1
InChIInChI=1S/C31H33FN6O4S/c1-19-15-38(16-20(2)42-19)30-6-4-5-25(36-30)26-10-9-22-13-33-24(12-27(22)35-26)14-34-31(39)21-7-8-23-17-37(3)18-29(32)43(40,41)28(23)11-21/h4-13,19-20,29H,14-18H2,1-3H3,(H,34,39)/t19-,20+,29-/m1/s1
InChIKeyGFHOETHKIGPHIU-WAPJKPAKSA-N
XLogP3.75
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.71
LogP ≤ 53.75
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-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-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-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-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-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxamide (CID 170337793) is (2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-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-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-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-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxamide is C[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)[C@@H](F)CN(C)C6)cc4n3)n2)C[C@H](C)O1.
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-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxamide?
The InChIKey is GFHOETHKIGPHIU-WAPJKPAKSA-N. The full InChI is InChI=1S/C31H33FN6O4S/c1-19-15-38(16-20(2)42-19)30-6-4-5-25(36-30)26-10-9-22-13-33-24(12-27(22)35-26)14-34-31(39)21-7-8-23-17-37(3)18-29(32)43(40,41)28(23)11-21/h4-13,19-20,29H,14-18H2,1-3H3,(H,34,39)/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-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxamide?
(2R)-N-[[2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxamide has a molecular weight of 604.71 g/mol, XLogP of 3.75, 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-4-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepine-8-carboxamide is sourced from PubChem (CID 170337793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).