4-[2-cyclopropyl-6-[[(2R,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)pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol

C33H37FN6O3S — CID 167255242

About 4-[2-cyclopropyl-6-[[(2R,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)pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol

4-[2-cyclopropyl-6-[[(2R,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)pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol (PubChem CID 167255242) has the molecular formula C33H37FN6O3S and a molecular weight of 616.76 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[[(2R,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)pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-6-[[(2R,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)pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol
• PubChem CID: 167255242
• Molecular Formula: C33H37FN6O3S
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.26
• IUPAC Name: 4-[2-cyclopropyl-6-[[(2R,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)pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol
• SMILES: Oc1cc(C2=Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4C5CNCC4COC5)c3SN2C2CC2)c2ccccc2c1
• InChI: InChI=1S/C33H37FN6O3S/c34-21-13-33(8-3-9-38(33)16-21)19-43-32-36-28-12-29(27-11-25(41)10-20-4-1-2-5-26(20)27)40(22-6-7-22)44-30(28)31(37-32)39-23-14-35-15-24(39)18-42-17-23/h1-2,4-5,10-12,21-24,35,41H,3,6-9,13-19H2/t21-,23?,24?,33+/m1/s1
• InChIKey: JHNIBHDZLVVKOQ-IJPFUCEHSA-N
• XLogP: 4.45
• TPSA: 86.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[[(2R,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)pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol?

The IUPAC name of 4-[2-cyclopropyl-6-[[(2R,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)pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol (CID 167255242) is 4-[2-cyclopropyl-6-[[(2R,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)pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[2-cyclopropyl-6-[[(2R,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)pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol?

The canonical SMILES for 4-[2-cyclopropyl-6-[[(2R,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)pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol is Oc1cc(C2=Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4C5CNCC4COC5)c3SN2C2CC2)c2ccccc2c1.

What is the InChIKey of 4-[2-cyclopropyl-6-[[(2R,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)pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol?

The InChIKey is JHNIBHDZLVVKOQ-IJPFUCEHSA-N. The full InChI is InChI=1S/C33H37FN6O3S/c34-21-13-33(8-3-9-38(33)16-21)19-43-32-36-28-12-29(27-11-25(41)10-20-4-1-2-5-26(20)27)40(22-6-7-22)44-30(28)31(37-32)39-23-14-35-15-24(39)18-42-17-23/h1-2,4-5,10-12,21-24,35,41H,3,6-9,13-19H2/t21-,23?,24?,33+/m1/s1.

What are the key properties of 4-[2-cyclopropyl-6-[[(2R,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)pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol?

4-[2-cyclopropyl-6-[[(2R,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)pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol has a molecular weight of 616.76 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-6-[[(2R,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)pyrimido[4,5-e]thiazin-3-yl]naphthalen-2-ol is sourced from PubChem (CID 167255242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).