[1-[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]-1,9-diazaspiro[4.5]decan-9-yl]-(1,2,4-triazol-1-yl)methanone

C34H34ClF3N10O2S — CID 171773155

About [1-[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]-1,9-diazaspiro[4.5]decan-9-yl]-(1,2,4-triazol-1-yl)methanone

[1-[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]-1,9-diazaspiro[4.5]decan-9-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 171773155) has the molecular formula C34H34ClF3N10O2S and a molecular weight of 739.23 g/mol. Its IUPAC name is [1-[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]-1,9-diazaspiro[4.5]decan-9-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

• Compound Name: [1-[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]-1,9-diazaspiro[4.5]decan-9-yl]-(1,2,4-triazol-1-yl)methanone
• PubChem CID: 171773155
• Molecular Formula: C34H34ClF3N10O2S
• Molecular Weight: 739.23 g/mol
• Exact Mass: 738.22
• IUPAC Name: [1-[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]-1,9-diazaspiro[4.5]decan-9-yl]-(1,2,4-triazol-1-yl)methanone
• SMILES: Nc1nc2c(-c3c(Cl)cc4c(N5CCCC56CCCN(C(=O)n5cncn5)C6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C34H34ClF3N10O2S/c35-22-12-21-26(25(38)24(22)20-4-5-23(37)28-27(20)42-30(39)51-28)43-31(50-16-34-8-2-10-46(34)14-19(36)13-34)44-29(21)47-11-3-7-33(47)6-1-9-45(15-33)32(49)48-18-40-17-41-48/h4-5,12,17-19H,1-3,6-11,13-16H2,(H2,39,42)/t19-,33?,34+/m1/s1
• InChIKey: HUEIKQVDGJEMRB-CBKPRXHDSA-N
• XLogP: 6.07
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.23
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [1-[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]-1,9-diazaspiro[4.5]decan-9-yl]-(1,2,4-triazol-1-yl)methanone?

The IUPAC name of [1-[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]-1,9-diazaspiro[4.5]decan-9-yl]-(1,2,4-triazol-1-yl)methanone (CID 171773155) is [1-[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]-1,9-diazaspiro[4.5]decan-9-yl]-(1,2,4-triazol-1-yl)methanone.

What is the SMILES notation for [1-[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]-1,9-diazaspiro[4.5]decan-9-yl]-(1,2,4-triazol-1-yl)methanone?

The canonical SMILES for [1-[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]-1,9-diazaspiro[4.5]decan-9-yl]-(1,2,4-triazol-1-yl)methanone is Nc1nc2c(-c3c(Cl)cc4c(N5CCCC56CCCN(C(=O)n5cncn5)C6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1.

What is the InChIKey of [1-[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]-1,9-diazaspiro[4.5]decan-9-yl]-(1,2,4-triazol-1-yl)methanone?

The InChIKey is HUEIKQVDGJEMRB-CBKPRXHDSA-N. The full InChI is InChI=1S/C34H34ClF3N10O2S/c35-22-12-21-26(25(38)24(22)20-4-5-23(37)28-27(20)42-30(39)51-28)43-31(50-16-34-8-2-10-46(34)14-19(36)13-34)44-29(21)47-11-3-7-33(47)6-1-9-45(15-33)32(49)48-18-40-17-41-48/h4-5,12,17-19H,1-3,6-11,13-16H2,(H2,39,42)/t19-,33?,34+/m1/s1.

What are the key properties of [1-[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]-1,9-diazaspiro[4.5]decan-9-yl]-(1,2,4-triazol-1-yl)methanone?

[1-[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]-1,9-diazaspiro[4.5]decan-9-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 739.23 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[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]-1,9-diazaspiro[4.5]decan-9-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 171773155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).