8-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile

C30H28ClF3N8O2S — CID 171415763

About 8-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile

8-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile (PubChem CID 171415763) has the molecular formula C30H28ClF3N8O2S and a molecular weight of 657.12 g/mol. Its IUPAC name is 8-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile.

Molecular Properties

• Compound Name: 8-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile
• PubChem CID: 171415763
• Molecular Formula: C30H28ClF3N8O2S
• Molecular Weight: 657.12 g/mol
• Exact Mass: 656.17
• IUPAC Name: 8-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile
• SMILES: N#CN1CC2(C1)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc13)CCO2
• InChI: InChI=1S/C30H28ClF3N8O2S/c31-19-8-18-23(22(34)21(19)17-2-3-20(33)25-24(17)37-27(36)45-25)38-28(43-14-29-4-1-5-42(29)10-16(32)9-29)39-26(18)41-6-7-44-30(13-41)11-40(12-30)15-35/h2-3,8,16H,1,4-7,9-14H2,(H2,36,37)/t16-,29+/m1/s1
• InChIKey: UCUNBARICGGJES-BCOMRZATSA-N
• XLogP: 4.75
• TPSA: 116.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.12
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile?

The IUPAC name of 8-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile (CID 171415763) is 8-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile.

What is the SMILES notation for 8-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile?

The canonical SMILES for 8-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile is N#CN1CC2(C1)CN(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc13)CCO2.

What is the InChIKey of 8-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile?

The InChIKey is UCUNBARICGGJES-BCOMRZATSA-N. The full InChI is InChI=1S/C30H28ClF3N8O2S/c31-19-8-18-23(22(34)21(19)17-2-3-20(33)25-24(17)37-27(36)45-25)38-28(43-14-29-4-1-5-42(29)10-16(32)9-29)39-26(18)41-6-7-44-30(13-41)11-40(12-30)15-35/h2-3,8,16H,1,4-7,9-14H2,(H2,36,37)/t16-,29+/m1/s1.

What are the key properties of 8-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile?

8-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile has a molecular weight of 657.12 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonitrile is sourced from PubChem (CID 171415763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).