7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-6H-pyrido[4,3-d]pyrimidin-5-one

C28H30F2N8O3S — CID 166533350

About 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-6H-pyrido[4,3-d]pyrimidin-5-one

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 166533350) has the molecular formula C28H30F2N8O3S and a molecular weight of 596.66 g/mol. Its IUPAC name is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-6H-pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 166533350
• Molecular Formula: C28H30F2N8O3S
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.21
• IUPAC Name: 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-6H-pyrido[4,3-d]pyrimidin-5-one
• SMILES: Nc1nc2c(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C6CNCC5COC6)c4c(=O)[nH]3)ccc(F)c2s1
• InChI: InChI=1S/C28H30F2N8O3S/c29-14-7-28(4-1-5-37(28)10-14)13-41-27-34-20-6-19(17-2-3-18(30)23-22(17)35-26(31)42-23)33-25(39)21(20)24(36-27)38-15-8-32-9-16(38)12-40-11-15/h2-3,6,14-16,32H,1,4-5,7-13H2,(H2,31,35)(H,33,39)/t14-,15?,16?,28+/m1/s1
• InChIKey: PHCYEUYJDOIBPE-UBWOZRIOSA-N
• XLogP: 2.45
• TPSA: 134.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-6H-pyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-6H-pyrido[4,3-d]pyrimidin-5-one (CID 166533350) is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-6H-pyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-6H-pyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-6H-pyrido[4,3-d]pyrimidin-5-one is Nc1nc2c(-c3cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C6CNCC5COC6)c4c(=O)[nH]3)ccc(F)c2s1.

What is the InChIKey of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-6H-pyrido[4,3-d]pyrimidin-5-one?

The InChIKey is PHCYEUYJDOIBPE-UBWOZRIOSA-N. The full InChI is InChI=1S/C28H30F2N8O3S/c29-14-7-28(4-1-5-37(28)10-14)13-41-27-34-20-6-19(17-2-3-18(30)23-22(17)35-26(31)42-23)33-25(39)21(20)24(36-27)38-15-8-32-9-16(38)12-40-11-15/h2-3,6,14-16,32H,1,4-5,7-13H2,(H2,31,35)(H,33,39)/t14-,15?,16?,28+/m1/s1.

What are the key properties of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-6H-pyrido[4,3-d]pyrimidin-5-one?

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 596.66 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 166533350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).