[9-[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]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-(1,2,4-triazol-1-yl)methanone

C33H32ClF3N10O3S — CID 171773125

About [9-[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]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-(1,2,4-triazol-1-yl)methanone

[9-[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]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-(1,2,4-triazol-1-yl)methanone (PubChem CID 171773125) has the molecular formula C33H32ClF3N10O3S and a molecular weight of 741.20 g/mol. Its IUPAC name is [9-[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]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-(1,2,4-triazol-1-yl)methanone.

Molecular Properties

• Compound Name: [9-[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]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-(1,2,4-triazol-1-yl)methanone
• PubChem CID: 171773125
• Molecular Formula: C33H32ClF3N10O3S
• Molecular Weight: 741.20 g/mol
• Exact Mass: 740.20
• IUPAC Name: [9-[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]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-(1,2,4-triazol-1-yl)methanone
• SMILES: Nc1nc2c(-c3c(Cl)cc4c(N5CCOC6(CCN(C(=O)n7cncn7)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C33H32ClF3N10O3S/c34-21-10-20-25(24(37)23(21)19-2-3-22(36)27-26(19)41-29(38)51-27)42-30(49-15-32-4-1-6-46(32)12-18(35)11-32)43-28(20)44-8-9-50-33(13-44)5-7-45(14-33)31(48)47-17-39-16-40-47/h2-3,10,16-18H,1,4-9,11-15H2,(H2,38,41)/t18-,32+,33?/m1/s1
• InChIKey: UVGNWBDUUCGCCI-ZFIFRMQZSA-N
• XLogP: 4.92
• TPSA: 140.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.20
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [9-[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]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-(1,2,4-triazol-1-yl)methanone?

The IUPAC name of [9-[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]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-(1,2,4-triazol-1-yl)methanone (CID 171773125) is [9-[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]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-(1,2,4-triazol-1-yl)methanone.

What is the SMILES notation for [9-[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]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-(1,2,4-triazol-1-yl)methanone?

The canonical SMILES for [9-[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]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-(1,2,4-triazol-1-yl)methanone is Nc1nc2c(-c3c(Cl)cc4c(N5CCOC6(CCN(C(=O)n7cncn7)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1.

What is the InChIKey of [9-[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]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-(1,2,4-triazol-1-yl)methanone?

The InChIKey is UVGNWBDUUCGCCI-ZFIFRMQZSA-N. The full InChI is InChI=1S/C33H32ClF3N10O3S/c34-21-10-20-25(24(37)23(21)19-2-3-22(36)27-26(19)41-29(38)51-27)42-30(49-15-32-4-1-6-46(32)12-18(35)11-32)43-28(20)44-8-9-50-33(13-44)5-7-45(14-33)31(48)47-17-39-16-40-47/h2-3,10,16-18H,1,4-9,11-15H2,(H2,38,41)/t18-,32+,33?/m1/s1.

What are the key properties of [9-[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]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-(1,2,4-triazol-1-yl)methanone?

[9-[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]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-(1,2,4-triazol-1-yl)methanone has a molecular weight of 741.20 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[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]-6-oxa-2,9-diazaspiro[4.5]decan-2-yl]-(1,2,4-triazol-1-yl)methanone is sourced from PubChem (CID 171773125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).