N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-fluoroimidazole-1-carboxamide

C35H40FN11O2S — CID 176946645

About N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-fluoroimidazole-1-carboxamide

N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-fluoroimidazole-1-carboxamide (PubChem CID 176946645) has the molecular formula C35H40FN11O2S and a molecular weight of 697.85 g/mol. Its IUPAC name is N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-fluoroimidazole-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-fluoroimidazole-1-carboxamide
• PubChem CID: 176946645
• Molecular Formula: C35H40FN11O2S
• Molecular Weight: 697.85 g/mol
• Exact Mass: 697.31
• IUPAC Name: N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-fluoroimidazole-1-carboxamide
• SMILES: C[C@H]1CNCCN1c1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(N2CC3CCC(C2)C3NC(=O)n2ccnc2F)n1
• InChI: InChI=1S/C35H40FN11O2S/c1-19-16-39-10-12-46(19)33-41-24(14-26(42-33)45-17-20-6-7-21(18-45)28(20)43-34(48)47-13-11-40-32(47)36)29-22-4-2-8-35(30(22)49-44-29)9-3-5-25-27(35)23(15-37)31(38)50-25/h11,13-14,19-21,28,39H,2-10,12,16-18,38H2,1H3,(H,43,48)/t19-,20?,21?,28?,35-/m0/s1
• InChIKey: LFAVNVDFIWIHSX-LSRHHIPDSA-N
• XLogP: 4.21
• TPSA: 167.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.85
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-fluoroimidazole-1-carboxamide?

The IUPAC name of N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-fluoroimidazole-1-carboxamide (CID 176946645) is N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-fluoroimidazole-1-carboxamide.

What is the SMILES notation for N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-fluoroimidazole-1-carboxamide?

The canonical SMILES for N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-fluoroimidazole-1-carboxamide is C[C@H]1CNCCN1c1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)cc(N2CC3CCC(C2)C3NC(=O)n2ccnc2F)n1.

What is the InChIKey of N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-fluoroimidazole-1-carboxamide?

The InChIKey is LFAVNVDFIWIHSX-LSRHHIPDSA-N. The full InChI is InChI=1S/C35H40FN11O2S/c1-19-16-39-10-12-46(19)33-41-24(14-26(42-33)45-17-20-6-7-21(18-45)28(20)43-34(48)47-13-11-40-32(47)36)29-22-4-2-8-35(30(22)49-44-29)9-3-5-25-27(35)23(15-37)31(38)50-25/h11,13-14,19-21,28,39H,2-10,12,16-18,38H2,1H3,(H,43,48)/t19-,20?,21?,28?,35-/m0/s1.

What are the key properties of N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-fluoroimidazole-1-carboxamide?

N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-fluoroimidazole-1-carboxamide has a molecular weight of 697.85 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-fluoroimidazole-1-carboxamide is sourced from PubChem (CID 176946645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).