7-fluoro-4-[4-fluoro-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-ylmethyl)pyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C31H37F3N8O3S2 — CID 166533453

About 7-fluoro-4-[4-fluoro-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-ylmethyl)pyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

7-fluoro-4-[4-fluoro-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-ylmethyl)pyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 166533453) has the molecular formula C31H37F3N8O3S2 and a molecular weight of 690.82 g/mol. Its IUPAC name is 7-fluoro-4-[4-fluoro-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-ylmethyl)pyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 7-fluoro-4-[4-fluoro-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-ylmethyl)pyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 166533453
• Molecular Formula: C31H37F3N8O3S2
• Molecular Weight: 690.82 g/mol
• Exact Mass: 690.24
• IUPAC Name: 7-fluoro-4-[4-fluoro-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-ylmethyl)pyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc2c(c(N3C4CNCC3COC4)n1)SN(CC1COC1)C(c1ccc(F)c3sc(N)nc13)=C2F.FC1CC2CCCN2C1
• InChI: InChI=1S/C24H25F2N7O3S2.C7H12FN/c1-34-24-30-18-16(26)19(14-2-3-15(25)20-17(14)29-23(27)37-20)32(6-11-7-35-8-11)38-21(18)22(31-24)33-12-4-28-5-13(33)10-36-9-12;8-6-4-7-2-1-3-9(7)5-6/h2-3,11-13,28H,4-10H2,1H3,(H2,27,29);6-7H,1-5H2
• InChIKey: JPCJMHGUYMBBGB-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 114.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.82
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[4-fluoro-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-ylmethyl)pyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 7-fluoro-4-[4-fluoro-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-ylmethyl)pyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 166533453) is 7-fluoro-4-[4-fluoro-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-ylmethyl)pyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 7-fluoro-4-[4-fluoro-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-ylmethyl)pyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 7-fluoro-4-[4-fluoro-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-ylmethyl)pyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc2c(c(N3C4CNCC3COC4)n1)SN(CC1COC1)C(c1ccc(F)c3sc(N)nc13)=C2F.FC1CC2CCCN2C1.

What is the InChIKey of 7-fluoro-4-[4-fluoro-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-ylmethyl)pyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is JPCJMHGUYMBBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O3S2.C7H12FN/c1-34-24-30-18-16(26)19(14-2-3-15(25)20-17(14)29-23(27)37-20)32(6-11-7-35-8-11)38-21(18)22(31-24)33-12-4-28-5-13(33)10-36-9-12;8-6-4-7-2-1-3-9(7)5-6/h2-3,11-13,28H,4-10H2,1H3,(H2,27,29);6-7H,1-5H2.

What are the key properties of 7-fluoro-4-[4-fluoro-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-ylmethyl)pyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

7-fluoro-4-[4-fluoro-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-ylmethyl)pyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 690.82 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-4-[4-fluoro-6-methoxy-8-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-9-yl)-2-(oxetan-3-ylmethyl)pyrimido[4,5-e]thiazin-3-yl]-1,3-benzothiazol-2-amine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 166533453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).