[4-[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]-1,4-diazepan-1-yl]-(1,2,4-triazol-1-yl)methanone

C31H30ClF3N10O2S — CID 171773106

About [4-[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]-1,4-diazepan-1-yl]-(1,2,4-triazol-1-yl)methanone

[4-[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]-1,4-diazepan-1-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 171773106) has the molecular formula C31H30ClF3N10O2S and a molecular weight of 699.16 g/mol. Its IUPAC name is [4-[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]-1,4-diazepan-1-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[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]-1,4-diazepan-1-yl]-(1,2,4-triazol-1-yl)methanone
• PubChem CID: 171773106
• Molecular Formula: C31H30ClF3N10O2S
• Molecular Weight: 699.16 g/mol
• Exact Mass: 698.19
• IUPAC Name: [4-[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]-1,4-diazepan-1-yl]-(1,2,4-triazol-1-yl)methanone
• SMILES: Nc1nc2c(-c3c(Cl)cc4c(N5CCCN(C(=O)n6cncn6)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C31H30ClF3N10O2S/c32-20-11-19-24(23(35)22(20)18-3-4-21(34)26-25(18)39-28(36)48-26)40-29(47-14-31-5-1-8-44(31)13-17(33)12-31)41-27(19)42-6-2-7-43(10-9-42)30(46)45-16-37-15-38-45/h3-4,11,15-17H,1-2,5-10,12-14H2,(H2,36,39)/t17-,31+/m1/s1
• InChIKey: OQDRCCONZTZAMH-INZIPBBXSA-N
• XLogP: 5.15
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.16
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-[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]-1,4-diazepan-1-yl]-(1,2,4-triazol-1-yl)methanone?

The IUPAC name of [4-[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]-1,4-diazepan-1-yl]-(1,2,4-triazol-1-yl)methanone (CID 171773106) is [4-[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]-1,4-diazepan-1-yl]-(1,2,4-triazol-1-yl)methanone.

What is the SMILES notation for [4-[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]-1,4-diazepan-1-yl]-(1,2,4-triazol-1-yl)methanone?

The canonical SMILES for [4-[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]-1,4-diazepan-1-yl]-(1,2,4-triazol-1-yl)methanone is Nc1nc2c(-c3c(Cl)cc4c(N5CCCN(C(=O)n6cncn6)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1.

What is the InChIKey of [4-[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]-1,4-diazepan-1-yl]-(1,2,4-triazol-1-yl)methanone?

The InChIKey is OQDRCCONZTZAMH-INZIPBBXSA-N. The full InChI is InChI=1S/C31H30ClF3N10O2S/c32-20-11-19-24(23(35)22(20)18-3-4-21(34)26-25(18)39-28(36)48-26)40-29(47-14-31-5-1-8-44(31)13-17(33)12-31)41-27(19)42-6-2-7-43(10-9-42)30(46)45-16-37-15-38-45/h3-4,11,15-17H,1-2,5-10,12-14H2,(H2,36,39)/t17-,31+/m1/s1.

What are the key properties of [4-[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]-1,4-diazepan-1-yl]-(1,2,4-triazol-1-yl)methanone?

[4-[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]-1,4-diazepan-1-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 699.16 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[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]-1,4-diazepan-1-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 171773106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).