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

C31H33FN6O4S — CID 170391916

IUPAC(2R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepine-8-carboxamide
SMILESC[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)[C@@H](F)CCN6C)cc4n3)n2)C[C@H](C)O1
InChIInChI=1S/C31H33FN6O4S/c1-19-17-38(18-20(2)42-19)30-6-4-5-24(36-30)25-9-7-22-15-33-23(14-26(22)35-25)16-34-31(39)21-8-10-27-28(13-21)43(40,41)29(32)11-12-37(27)3/h4-10,13-15,19-20,29H,11-12,16-18H2,1-3H3,(H,34,39)/t19-,20+,29-/m1/s1
InChIKeyNYBCNUBZUGXDQC-WAPJKPAKSA-N
MW604.71 g/mol
LogP4.14
Rot. Bonds5

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

(2R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepine-8-carboxamide (PubChem CID 170391916) has the molecular formula C31H33FN6O4S and a molecular weight of 604.71 g/mol. Its IUPAC name is (2R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepine-8-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepine-8-carboxamide
PubChem CID170391916
Molecular FormulaC31H33FN6O4S
Molecular Weight604.71 g/mol
Exact Mass604.23
IUPAC Name(2R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepine-8-carboxamide
SMILESC[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)[C@@H](F)CCN6C)cc4n3)n2)C[C@H](C)O1
InChIInChI=1S/C31H33FN6O4S/c1-19-17-38(18-20(2)42-19)30-6-4-5-24(36-30)25-9-7-22-15-33-23(14-26(22)35-25)16-34-31(39)21-8-10-27-28(13-21)43(40,41)29(32)11-12-37(27)3/h4-10,13-15,19-20,29H,11-12,16-18H2,1-3H3,(H,34,39)/t19-,20+,29-/m1/s1
InChIKeyNYBCNUBZUGXDQC-WAPJKPAKSA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepine-8-carboxamide?
The IUPAC name of (2R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepine-8-carboxamide (CID 170391916) is (2R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepine-8-carboxamide.
What is the SMILES notation for (2R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepine-8-carboxamide?
The canonical SMILES for (2R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepine-8-carboxamide is C[C@@H]1CN(c2cccc(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)[C@@H](F)CCN6C)cc4n3)n2)C[C@H](C)O1.
What is the InChIKey of (2R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepine-8-carboxamide?
The InChIKey is NYBCNUBZUGXDQC-WAPJKPAKSA-N. The full InChI is InChI=1S/C31H33FN6O4S/c1-19-17-38(18-20(2)42-19)30-6-4-5-24(36-30)25-9-7-22-15-33-23(14-26(22)35-25)16-34-31(39)21-8-10-27-28(13-21)43(40,41)29(32)11-12-37(27)3/h4-10,13-15,19-20,29H,11-12,16-18H2,1-3H3,(H,34,39)/t19-,20+,29-/m1/s1.
What are the key properties of (2R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepine-8-carboxamide?
(2R)-N-[[2-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepine-8-carboxamide has a molecular weight of 604.71 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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-fluoro-5-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,5-benzothiazepine-8-carboxamide is sourced from PubChem (CID 170391916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).