tert-butyl 2-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]diazepane-1-carboxylate

C40H45ClF3N7O5S — CID 176727166

About tert-butyl 2-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]diazepane-1-carboxylate

tert-butyl 2-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]diazepane-1-carboxylate (PubChem CID 176727166) has the molecular formula C40H45ClF3N7O5S and a molecular weight of 828.36 g/mol. Its IUPAC name is tert-butyl 2-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]diazepane-1-carboxylate
• PubChem CID: 176727166
• Molecular Formula: C40H45ClF3N7O5S
• Molecular Weight: 828.36 g/mol
• Exact Mass: 827.28
• IUPAC Name: tert-butyl 2-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]diazepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)cc4c(N5CCCCCN5C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c2c1C#N
• InChI: InChI=1S/C40H45ClF3N7O5S/c1-38(2,3)55-36(52)48-34-25(19-45)28-23(11-12-27(43)32(28)57-34)29-26(41)17-24-31(30(29)44)46-35(54-21-40-13-10-14-49(40)20-22(42)18-40)47-33(24)50-15-8-7-9-16-51(50)37(53)56-39(4,5)6/h11-12,17,22H,7-10,13-16,18,20-21H2,1-6H3,(H,48,52)/t22-,40+/m1/s1
• InChIKey: WQEMHHKOVJUNAR-MDADGFHKSA-N
• XLogP: 9.76
• TPSA: 133.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.36
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]diazepane-1-carboxylate?

The IUPAC name of tert-butyl 2-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]diazepane-1-carboxylate (CID 176727166) is tert-butyl 2-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 2-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]diazepane-1-carboxylate is CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)cc4c(N5CCCCCN5C(=O)OC(C)(C)C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c2c1C#N.

What is the InChIKey of tert-butyl 2-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]diazepane-1-carboxylate?

The InChIKey is WQEMHHKOVJUNAR-MDADGFHKSA-N. The full InChI is InChI=1S/C40H45ClF3N7O5S/c1-38(2,3)55-36(52)48-34-25(19-45)28-23(11-12-27(43)32(28)57-34)29-26(41)17-24-31(30(29)44)46-35(54-21-40-13-10-14-49(40)20-22(42)18-40)47-33(24)50-15-8-7-9-16-51(50)37(53)56-39(4,5)6/h11-12,17,22H,7-10,13-16,18,20-21H2,1-6H3,(H,48,52)/t22-,40+/m1/s1.

What are the key properties of tert-butyl 2-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]diazepane-1-carboxylate?

tert-butyl 2-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]diazepane-1-carboxylate has a molecular weight of 828.36 g/mol, XLogP of 9.76, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]diazepane-1-carboxylate is sourced from PubChem (CID 176727166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).