(7S)-2'-amino-3-[6-[difluoromethyl-[1,1-dioxo-2-(triazole-1-carbonyl)thiazepan-4-yl]amino]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C34H40F2N12O4S2 — CID 176947118

About (7S)-2'-amino-3-[6-[difluoromethyl-[1,1-dioxo-2-(triazole-1-carbonyl)thiazepan-4-yl]amino]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[6-[difluoromethyl-[1,1-dioxo-2-(triazole-1-carbonyl)thiazepan-4-yl]amino]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176947118) has the molecular formula C34H40F2N12O4S2 and a molecular weight of 782.90 g/mol. Its IUPAC name is (7S)-2'-amino-3-[6-[difluoromethyl-[1,1-dioxo-2-(triazole-1-carbonyl)thiazepan-4-yl]amino]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[6-[difluoromethyl-[1,1-dioxo-2-(triazole-1-carbonyl)thiazepan-4-yl]amino]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176947118
• Molecular Formula: C34H40F2N12O4S2
• Molecular Weight: 782.90 g/mol
• Exact Mass: 782.27
• IUPAC Name: (7S)-2'-amino-3-[6-[difluoromethyl-[1,1-dioxo-2-(triazole-1-carbonyl)thiazepan-4-yl]amino]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@H]1CNCCCN1c1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(N(C(F)F)C2CCCS(=O)(=O)N(C(=O)n3ccnn3)C2)n1
• InChI: InChI=1S/C34H40F2N12O4S2/c1-20-18-39-11-5-13-45(20)32-41-24(28-22-7-2-9-34(29(22)52-43-28)10-3-8-25-27(34)23(17-37)30(38)53-25)16-26(42-32)48(31(35)36)21-6-4-15-54(50,51)47(19-21)33(49)46-14-12-40-44-46/h12,14,16,20-21,31,39H,2-11,13,15,18-19,38H2,1H3/t20-,21?,34-/m0/s1
• InChIKey: FWFBQFWEZMRZKN-OBZRZJCHSA-N
• XLogP: 3.88
• TPSA: 205.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.90
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[6-[difluoromethyl-[1,1-dioxo-2-(triazole-1-carbonyl)thiazepan-4-yl]amino]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[6-[difluoromethyl-[1,1-dioxo-2-(triazole-1-carbonyl)thiazepan-4-yl]amino]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176947118) is (7S)-2'-amino-3-[6-[difluoromethyl-[1,1-dioxo-2-(triazole-1-carbonyl)thiazepan-4-yl]amino]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[6-[difluoromethyl-[1,1-dioxo-2-(triazole-1-carbonyl)thiazepan-4-yl]amino]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[6-[difluoromethyl-[1,1-dioxo-2-(triazole-1-carbonyl)thiazepan-4-yl]amino]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H]1CNCCCN1c1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(N(C(F)F)C2CCCS(=O)(=O)N(C(=O)n3ccnn3)C2)n1.

What is the InChIKey of (7S)-2'-amino-3-[6-[difluoromethyl-[1,1-dioxo-2-(triazole-1-carbonyl)thiazepan-4-yl]amino]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is FWFBQFWEZMRZKN-OBZRZJCHSA-N. The full InChI is InChI=1S/C34H40F2N12O4S2/c1-20-18-39-11-5-13-45(20)32-41-24(28-22-7-2-9-34(29(22)52-43-28)10-3-8-25-27(34)23(17-37)30(38)53-25)16-26(42-32)48(31(35)36)21-6-4-15-54(50,51)47(19-21)33(49)46-14-12-40-44-46/h12,14,16,20-21,31,39H,2-11,13,15,18-19,38H2,1H3/t20-,21?,34-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[6-[difluoromethyl-[1,1-dioxo-2-(triazole-1-carbonyl)thiazepan-4-yl]amino]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[6-[difluoromethyl-[1,1-dioxo-2-(triazole-1-carbonyl)thiazepan-4-yl]amino]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 782.90 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[6-[difluoromethyl-[1,1-dioxo-2-(triazole-1-carbonyl)thiazepan-4-yl]amino]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 176947118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).