1-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one

C31H31ClFN5O2S — CID 66877648

About 1-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one

1-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one (PubChem CID 66877648) has the molecular formula C31H31ClFN5O2S and a molecular weight of 592.14 g/mol. Its IUPAC name is 1-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one
• PubChem CID: 66877648
• Molecular Formula: C31H31ClFN5O2S
• Molecular Weight: 592.14 g/mol
• Exact Mass: 591.19
• IUPAC Name: 1-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one
• SMILES: O=C(C=CCN1CCCCC1)N1CCc2c(sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)C1
• InChI: InChI=1S/C31H31ClFN5O2S/c32-25-17-23(9-10-26(25)40-19-21-6-4-7-22(33)16-21)36-30-29-24-11-15-38(18-27(24)41-31(29)35-20-34-30)28(39)8-5-14-37-12-2-1-3-13-37/h4-10,16-17,20H,1-3,11-15,18-19H2,(H,34,35,36)
• InChIKey: PGYHLGJCLUWKFV-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one?

The IUPAC name of 1-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one (CID 66877648) is 1-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one.

What is the SMILES notation for 1-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one?

The canonical SMILES for 1-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one is O=C(C=CCN1CCCCC1)N1CCc2c(sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)C1.

What is the InChIKey of 1-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one?

The InChIKey is PGYHLGJCLUWKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN5O2S/c32-25-17-23(9-10-26(25)40-19-21-6-4-7-22(33)16-21)36-30-29-24-11-15-38(18-27(24)41-31(29)35-20-34-30)28(39)8-5-14-37-12-2-1-3-13-37/h4-10,16-17,20H,1-3,11-15,18-19H2,(H,34,35,36).

What are the key properties of 1-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one?

1-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one has a molecular weight of 592.14 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-piperidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 66877648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).