7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-(2,2-difluorocyclopropyl)-8-fluoro-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)pyrido[4,3-d]pyrimidin-5-one

C31H31F5N8O3S — CID 166533089

About 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-(2,2-difluorocyclopropyl)-8-fluoro-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)pyrido[4,3-d]pyrimidin-5-one

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-(2,2-difluorocyclopropyl)-8-fluoro-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)pyrido[4,3-d]pyrimidin-5-one (PubChem CID 166533089) has the molecular formula C31H31F5N8O3S and a molecular weight of 690.70 g/mol. Its IUPAC name is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-(2,2-difluorocyclopropyl)-8-fluoro-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)pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-(2,2-difluorocyclopropyl)-8-fluoro-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)pyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 166533089
• Molecular Formula: C31H31F5N8O3S
• Molecular Weight: 690.70 g/mol
• Exact Mass: 690.22
• IUPAC Name: 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-(2,2-difluorocyclopropyl)-8-fluoro-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)pyrido[4,3-d]pyrimidin-5-one
• SMILES: Nc1nc2c(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C6CNCC5COC6)c4c(=O)n3C3CC3(F)F)ccc(F)c2s1
• InChI: InChI=1S/C31H31F5N8O3S/c32-14-6-30(4-1-5-42(30)10-14)13-47-29-40-23-20(26(41-29)43-15-8-38-9-16(43)12-46-11-15)27(45)44(19-7-31(19,35)36)24(21(23)34)17-2-3-18(33)25-22(17)39-28(37)48-25/h2-3,14-16,19,38H,1,4-13H2,(H2,37,39)/t14-,15?,16?,19?,30+/m1/s1
• InChIKey: IMUCJENHANRZMK-WIDZRHKDSA-N
• XLogP: 3.64
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.70
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-(2,2-difluorocyclopropyl)-8-fluoro-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)pyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-(2,2-difluorocyclopropyl)-8-fluoro-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)pyrido[4,3-d]pyrimidin-5-one (CID 166533089) is 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-(2,2-difluorocyclopropyl)-8-fluoro-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)pyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-(2,2-difluorocyclopropyl)-8-fluoro-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)pyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-(2,2-difluorocyclopropyl)-8-fluoro-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)pyrido[4,3-d]pyrimidin-5-one is Nc1nc2c(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5C6CNCC5COC6)c4c(=O)n3C3CC3(F)F)ccc(F)c2s1.

What is the InChIKey of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-(2,2-difluorocyclopropyl)-8-fluoro-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)pyrido[4,3-d]pyrimidin-5-one?

The InChIKey is IMUCJENHANRZMK-WIDZRHKDSA-N. The full InChI is InChI=1S/C31H31F5N8O3S/c32-14-6-30(4-1-5-42(30)10-14)13-47-29-40-23-20(26(41-29)43-15-8-38-9-16(43)12-46-11-15)27(45)44(19-7-31(19,35)36)24(21(23)34)17-2-3-18(33)25-22(17)39-28(37)48-25/h2-3,14-16,19,38H,1,4-13H2,(H2,37,39)/t14-,15?,16?,19?,30+/m1/s1.

What are the key properties of 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-(2,2-difluorocyclopropyl)-8-fluoro-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)pyrido[4,3-d]pyrimidin-5-one?

7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-(2,2-difluorocyclopropyl)-8-fluoro-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)pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 690.70 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-(2,2-difluorocyclopropyl)-8-fluoro-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)pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 166533089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).