(1R)-4-[(7-fluoro-3-oxo-4,9-dihydro-[1,4]thiazino[3,2-b]azepin-6-yl)methylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)cycloheptane-1-carboxamide;methanol

C27H33FN6O4S — CID 142817627

About (1R)-4-[(7-fluoro-3-oxo-4,9-dihydro-[1,4]thiazino[3,2-b]azepin-6-yl)methylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)cycloheptane-1-carboxamide;methanol

(1R)-4-[(7-fluoro-3-oxo-4,9-dihydro-[1,4]thiazino[3,2-b]azepin-6-yl)methylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)cycloheptane-1-carboxamide;methanol (PubChem CID 142817627) has the molecular formula C27H33FN6O4S and a molecular weight of 556.66 g/mol. Its IUPAC name is (1R)-4-[(7-fluoro-3-oxo-4,9-dihydro-[1,4]thiazino[3,2-b]azepin-6-yl)methylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)cycloheptane-1-carboxamide;methanol.

Molecular Properties

• Compound Name: (1R)-4-[(7-fluoro-3-oxo-4,9-dihydro-[1,4]thiazino[3,2-b]azepin-6-yl)methylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)cycloheptane-1-carboxamide;methanol
• PubChem CID: 142817627
• Molecular Formula: C27H33FN6O4S
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.23
• IUPAC Name: (1R)-4-[(7-fluoro-3-oxo-4,9-dihydro-[1,4]thiazino[3,2-b]azepin-6-yl)methylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)cycloheptane-1-carboxamide;methanol
• SMILES: CO.COc1ccc2nccc(NC(=O)[C@@H]3CCCC(NCC4=NC5=C(CC=C4F)SCC(=O)N5)CC3)c2n1
• InChI: InChI=1S/C26H29FN6O3S.CH4O/c1-36-23-10-8-18-24(33-23)19(11-12-28-18)31-26(35)15-3-2-4-16(6-5-15)29-13-20-17(27)7-9-21-25(30-20)32-22(34)14-37-21;1-2/h7-8,10-12,15-16,29H,2-6,9,13-14H2,1H3,(H,32,34)(H,28,31,35);2H,1H3/t15-,16?;/m1./s1
• InChIKey: IAINBFAWAFPBOP-PGZQCDFOSA-N
• XLogP: 3.45
• TPSA: 137.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[(7-fluoro-3-oxo-4,9-dihydro-[1,4]thiazino[3,2-b]azepin-6-yl)methylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)cycloheptane-1-carboxamide;methanol?

The IUPAC name of (1R)-4-[(7-fluoro-3-oxo-4,9-dihydro-[1,4]thiazino[3,2-b]azepin-6-yl)methylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)cycloheptane-1-carboxamide;methanol (CID 142817627) is (1R)-4-[(7-fluoro-3-oxo-4,9-dihydro-[1,4]thiazino[3,2-b]azepin-6-yl)methylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)cycloheptane-1-carboxamide;methanol.

What is the SMILES notation for (1R)-4-[(7-fluoro-3-oxo-4,9-dihydro-[1,4]thiazino[3,2-b]azepin-6-yl)methylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)cycloheptane-1-carboxamide;methanol?

The canonical SMILES for (1R)-4-[(7-fluoro-3-oxo-4,9-dihydro-[1,4]thiazino[3,2-b]azepin-6-yl)methylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)cycloheptane-1-carboxamide;methanol is CO.COc1ccc2nccc(NC(=O)[C@@H]3CCCC(NCC4=NC5=C(CC=C4F)SCC(=O)N5)CC3)c2n1.

What is the InChIKey of (1R)-4-[(7-fluoro-3-oxo-4,9-dihydro-[1,4]thiazino[3,2-b]azepin-6-yl)methylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)cycloheptane-1-carboxamide;methanol?

The InChIKey is IAINBFAWAFPBOP-PGZQCDFOSA-N. The full InChI is InChI=1S/C26H29FN6O3S.CH4O/c1-36-23-10-8-18-24(33-23)19(11-12-28-18)31-26(35)15-3-2-4-16(6-5-15)29-13-20-17(27)7-9-21-25(30-20)32-22(34)14-37-21;1-2/h7-8,10-12,15-16,29H,2-6,9,13-14H2,1H3,(H,32,34)(H,28,31,35);2H,1H3/t15-,16?;/m1./s1.

What are the key properties of (1R)-4-[(7-fluoro-3-oxo-4,9-dihydro-[1,4]thiazino[3,2-b]azepin-6-yl)methylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)cycloheptane-1-carboxamide;methanol?

(1R)-4-[(7-fluoro-3-oxo-4,9-dihydro-[1,4]thiazino[3,2-b]azepin-6-yl)methylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)cycloheptane-1-carboxamide;methanol has a molecular weight of 556.66 g/mol, XLogP of 3.45, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-[(7-fluoro-3-oxo-4,9-dihydro-[1,4]thiazino[3,2-b]azepin-6-yl)methylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)cycloheptane-1-carboxamide;methanol is sourced from PubChem (CID 142817627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).