1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1,2-dihydropyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2'-one

C30H34F2N6O4 — CID 67440355

About 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1,2-dihydropyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2'-one

1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1,2-dihydropyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2'-one (PubChem CID 67440355) has the molecular formula C30H34F2N6O4 and a molecular weight of 580.64 g/mol. Its IUPAC name is 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1,2-dihydropyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2'-one.

Molecular Properties

• Compound Name: 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1,2-dihydropyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2'-one
• PubChem CID: 67440355
• Molecular Formula: C30H34F2N6O4
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.26
• IUPAC Name: 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1,2-dihydropyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2'-one
• SMILES: COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2CC(=O)N1CCC2(CC1=O)OCNc1ncccc12
• InChI: InChI=1S/C30H34F2N6O4/c1-29(2,41-3)28-36-35-27-18(9-10-19(16-38(27)28)20-6-4-8-22(31)25(20)32)14-23(39)37-13-11-30(15-24(37)40)21-7-5-12-33-26(21)34-17-42-30/h4-8,12,18-19H,9-11,13-17H2,1-3H3,(H,33,34)/t18-,19+,30?/m0/s1
• InChIKey: NPCZWJMSRCREFE-XXSSKAMJSA-N
• XLogP: 4.33
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1,2-dihydropyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2'-one?

The IUPAC name of 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1,2-dihydropyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2'-one (CID 67440355) is 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1,2-dihydropyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2'-one.

What is the SMILES notation for 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1,2-dihydropyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2'-one?

The canonical SMILES for 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1,2-dihydropyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2'-one is COC(C)(C)c1nnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2CC(=O)N1CCC2(CC1=O)OCNc1ncccc12.

What is the InChIKey of 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1,2-dihydropyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2'-one?

The InChIKey is NPCZWJMSRCREFE-XXSSKAMJSA-N. The full InChI is InChI=1S/C30H34F2N6O4/c1-29(2,41-3)28-36-35-27-18(9-10-19(16-38(27)28)20-6-4-8-22(31)25(20)32)14-23(39)37-13-11-30(15-24(37)40)21-7-5-12-33-26(21)34-17-42-30/h4-8,12,18-19H,9-11,13-17H2,1-3H3,(H,33,34)/t18-,19+,30?/m0/s1.

What are the key properties of 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1,2-dihydropyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2'-one?

1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1,2-dihydropyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2'-one has a molecular weight of 580.64 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[2-[(6S,9S)-6-(2,3-difluorophenyl)-3-(2-methoxypropan-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]acetyl]spiro[1,2-dihydropyrido[2,3-d][1,3]oxazine-4,4'-piperidine]-2'-one is sourced from PubChem (CID 67440355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).