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

C30H30N4O6S — CID 170544761

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

N-[[2-[(3R)-3-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170544761) has the molecular formula C30H30N4O6S and a molecular weight of 574.66 g/mol. Its IUPAC name is N-[[2-[(3R)-3-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: N-[[2-[(3R)-3-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170544761
• Molecular Formula: C30H30N4O6S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.19
• IUPAC Name: N-[[2-[(3R)-3-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: COC[C@@H]1COc2c(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)CCOC6)cc4n3)cccc2N1C
• InChI: InChI=1S/C30H30N4O6S/c1-34-23(17-38-2)18-40-29-24(4-3-5-27(29)34)25-9-8-20-14-31-22(13-26(20)33-25)15-32-30(35)19-6-7-21-16-39-10-11-41(36,37)28(21)12-19/h3-9,12-14,23H,10-11,15-18H2,1-2H3,(H,32,35)/t23-/m1/s1
• InChIKey: OQRXBVBDYXGZMS-HSZRJFAPSA-N
• XLogP: 3.37
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[2-[(3R)-3-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170544761) is N-[[2-[(3R)-3-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

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

The canonical SMILES for N-[[2-[(3R)-3-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is COC[C@@H]1COc2c(-c3ccc4cnc(CNC(=O)c5ccc6c(c5)S(=O)(=O)CCOC6)cc4n3)cccc2N1C.

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

The InChIKey is OQRXBVBDYXGZMS-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H30N4O6S/c1-34-23(17-38-2)18-40-29-24(4-3-5-27(29)34)25-9-8-20-14-31-22(13-26(20)33-25)15-32-30(35)19-6-7-21-16-39-10-11-41(36,37)28(21)12-19/h3-9,12-14,23H,10-11,15-18H2,1-2H3,(H,32,35)/t23-/m1/s1.

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

N-[[2-[(3R)-3-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 574.66 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(3R)-3-(methoxymethyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]-1,6-naphthyridin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170544761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).