7-fluoro-4-[6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-yl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine

C30H34F2N8O4S2 — CID 166533581

About 7-fluoro-4-[6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-yl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine

7-fluoro-4-[6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-yl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine (PubChem CID 166533581) has the molecular formula C30H34F2N8O4S2 and a molecular weight of 672.78 g/mol. Its IUPAC name is 7-fluoro-4-[6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-yl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 7-fluoro-4-[6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-yl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 166533581
• Molecular Formula: C30H34F2N8O4S2
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.21
• IUPAC Name: 7-fluoro-4-[6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-yl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine
• SMILES: Nc1nc2c(C3=Cc4nc(OC[C@@]56CCCN5CC(F)C6)nc(N5C6CNCC5COC6)c4S(=O)N3C3COC3)ccc(F)c2s1
• InChI: InChI=1S/C30H34F2N8O4S2/c31-16-7-30(4-1-5-38(30)10-16)15-44-29-35-22-6-23(20-2-3-21(32)25-24(20)36-28(33)45-25)40(19-13-43-14-19)46(41)26(22)27(37-29)39-17-8-34-9-18(39)12-42-11-17/h2-3,6,16-19,34H,1,4-5,7-15H2,(H2,33,36)/t16?,17?,18?,30-,46?/m0/s1
• InChIKey: MMLOJEBCOCFDDL-ITARYIEFSA-N
• XLogP: 2.17
• TPSA: 131.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.78
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-yl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine?

The IUPAC name of 7-fluoro-4-[6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-yl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine (CID 166533581) is 7-fluoro-4-[6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-yl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 7-fluoro-4-[6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-yl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 7-fluoro-4-[6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-yl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine is Nc1nc2c(C3=Cc4nc(OC[C@@]56CCCN5CC(F)C6)nc(N5C6CNCC5COC6)c4S(=O)N3C3COC3)ccc(F)c2s1.

What is the InChIKey of 7-fluoro-4-[6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-yl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine?

The InChIKey is MMLOJEBCOCFDDL-ITARYIEFSA-N. The full InChI is InChI=1S/C30H34F2N8O4S2/c31-16-7-30(4-1-5-38(30)10-16)15-44-29-35-22-6-23(20-2-3-21(32)25-24(20)36-28(33)45-25)40(19-13-43-14-19)46(41)26(22)27(37-29)39-17-8-34-9-18(39)12-42-11-17/h2-3,6,16-19,34H,1,4-5,7-15H2,(H2,33,36)/t16?,17?,18?,30-,46?/m0/s1.

What are the key properties of 7-fluoro-4-[6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-yl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine?

7-fluoro-4-[6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-yl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine has a molecular weight of 672.78 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-4-[6-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-yl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 166533581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).