4-[3-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

C28H32FN5O3S — CID 176992240

About 4-[3-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide

4-[3-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (PubChem CID 176992240) has the molecular formula C28H32FN5O3S and a molecular weight of 537.66 g/mol. Its IUPAC name is 4-[3-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
• PubChem CID: 176992240
• Molecular Formula: C28H32FN5O3S
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.22
• IUPAC Name: 4-[3-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(NCC#Cc2cc3c(N[C@H]4CCN(C)C[C@H]4F)ccc4n3c2SCCO4)c(OC)c1
• InChI: InChI=1S/C28H32FN5O3S/c1-30-27(35)18-6-7-23(25(16-18)36-3)31-11-4-5-19-15-24-22(32-21-10-12-33(2)17-20(21)29)8-9-26-34(24)28(19)38-14-13-37-26/h6-9,15-16,20-21,31-32H,10-14,17H2,1-3H3,(H,30,35)/t20-,21+/m1/s1
• InChIKey: VEUQSHZSLRSPLU-RTWAWAEBSA-N
• XLogP: 3.71
• TPSA: 79.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

The IUPAC name of 4-[3-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide (CID 176992240) is 4-[3-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide.

What is the SMILES notation for 4-[3-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

The canonical SMILES for 4-[3-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is CNC(=O)c1ccc(NCC#Cc2cc3c(N[C@H]4CCN(C)C[C@H]4F)ccc4n3c2SCCO4)c(OC)c1.

What is the InChIKey of 4-[3-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

The InChIKey is VEUQSHZSLRSPLU-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H32FN5O3S/c1-30-27(35)18-6-7-23(25(16-18)36-3)31-11-4-5-19-15-24-22(32-21-10-12-33(2)17-20(21)29)8-9-26-34(24)28(19)38-14-13-37-26/h6-9,15-16,20-21,31-32H,10-14,17H2,1-3H3,(H,30,35)/t20-,21+/m1/s1.

What are the key properties of 4-[3-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide?

4-[3-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide has a molecular weight of 537.66 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-9-oxa-12-thia-13-azatricyclo[6.4.1.04,13]trideca-1,3,5,7-tetraen-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 176992240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).