N-[[2-(7-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)pyrido[3,4-b]pyrazin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

C29H27N5O5S — CID 170545134

About N-[[2-(7-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)pyrido[3,4-b]pyrazin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide

N-[[2-(7-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)pyrido[3,4-b]pyrazin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (PubChem CID 170545134) has the molecular formula C29H27N5O5S and a molecular weight of 557.63 g/mol. Its IUPAC name is N-[[2-(7-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)pyrido[3,4-b]pyrazin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(7-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)pyrido[3,4-b]pyrazin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• PubChem CID: 170545134
• Molecular Formula: C29H27N5O5S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.17
• IUPAC Name: N-[[2-(7-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)pyrido[3,4-b]pyrazin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
• SMILES: O=C(NCc1cc2nc(N3CCOc4cc(C5CC5)ccc43)cnc2cn1)c1ccc2c(c1)S(=O)(=O)CCOC2
• InChI: InChI=1S/C29H27N5O5S/c35-29(20-3-4-21-17-38-9-10-40(36,37)27(21)12-20)32-14-22-13-23-24(15-30-22)31-16-28(33-23)34-7-8-39-26-11-19(18-1-2-18)5-6-25(26)34/h3-6,11-13,15-16,18H,1-2,7-10,14,17H2,(H,32,35)
• InChIKey: FOHONRYALYIXSK-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 123.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[2-(7-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)pyrido[3,4-b]pyrazin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The IUPAC name of N-[[2-(7-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)pyrido[3,4-b]pyrazin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide (CID 170545134) is N-[[2-(7-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)pyrido[3,4-b]pyrazin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide.

What is the SMILES notation for N-[[2-(7-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)pyrido[3,4-b]pyrazin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The canonical SMILES for N-[[2-(7-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)pyrido[3,4-b]pyrazin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is O=C(NCc1cc2nc(N3CCOc4cc(C5CC5)ccc43)cnc2cn1)c1ccc2c(c1)S(=O)(=O)CCOC2.

What is the InChIKey of N-[[2-(7-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)pyrido[3,4-b]pyrazin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

The InChIKey is FOHONRYALYIXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5S/c35-29(20-3-4-21-17-38-9-10-40(36,37)27(21)12-20)32-14-22-13-23-24(15-30-22)31-16-28(33-23)34-7-8-39-26-11-19(18-1-2-18)5-6-25(26)34/h3-6,11-13,15-16,18H,1-2,7-10,14,17H2,(H,32,35).

What are the key properties of N-[[2-(7-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)pyrido[3,4-b]pyrazin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide?

N-[[2-(7-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)pyrido[3,4-b]pyrazin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide has a molecular weight of 557.63 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(7-cyclopropyl-2,3-dihydro-1,4-benzoxazin-4-yl)pyrido[3,4-b]pyrazin-7-yl]methyl]-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide is sourced from PubChem (CID 170545134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).