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

C28H25FN4O4S — CID 170545170

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

(2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-6-fluoro-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170545170) has the molecular formula C28H25FN4O4S and a molecular weight of 532.60 g/mol. Its IUPAC name is (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-6-fluoro-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-6-fluoro-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170545170
• Molecular Formula: C28H25FN4O4S
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.16
• IUPAC Name: (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-6-fluoro-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: C[C@H]1COCc2c(F)cc(C(=O)NCc3cc4nc(-c5cccc(C6CC6)n5)ccc4cn3)cc2S1(=O)=O
• InChI: InChI=1S/C28H25FN4O4S/c1-16-14-37-15-21-22(29)9-19(10-27(21)38(16,35)36)28(34)31-13-20-11-26-18(12-30-20)7-8-25(33-26)24-4-2-3-23(32-24)17-5-6-17/h2-4,7-12,16-17H,5-6,13-15H2,1H3,(H,31,34)/t16-/m0/s1
• InChIKey: LBDXFKZNZDWJHI-INIZCTEOSA-N
• XLogP: 4.33
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-6-fluoro-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The IUPAC name of (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-6-fluoro-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170545170) is (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-6-fluoro-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

What is the SMILES notation for (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-6-fluoro-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The canonical SMILES for (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-6-fluoro-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is C[C@H]1COCc2c(F)cc(C(=O)NCc3cc4nc(-c5cccc(C6CC6)n5)ccc4cn3)cc2S1(=O)=O.

What is the InChIKey of (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-6-fluoro-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The InChIKey is LBDXFKZNZDWJHI-INIZCTEOSA-N. The full InChI is InChI=1S/C28H25FN4O4S/c1-16-14-37-15-21-22(29)9-19(10-27(21)38(16,35)36)28(34)31-13-20-11-26-18(12-30-20)7-8-25(33-26)24-4-2-3-23(32-24)17-5-6-17/h2-4,7-12,16-17H,5-6,13-15H2,1H3,(H,31,34)/t16-/m0/s1.

What are the key properties of (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-6-fluoro-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

(2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-6-fluoro-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 532.60 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[2-(6-cyclopropyl-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-6-fluoro-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170545170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).