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-morpholin-4-ylbut-2-en-1-one

C30H29ClFN5O3S — CID 66877750

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-morpholin-4-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-morpholin-4-ylbut-2-en-1-one (PubChem CID 66877750) has the molecular formula C30H29ClFN5O3S and a molecular weight of 594.11 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-morpholin-4-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-morpholin-4-ylbut-2-en-1-one
• PubChem CID: 66877750
• Molecular Formula: C30H29ClFN5O3S
• Molecular Weight: 594.11 g/mol
• Exact Mass: 593.17
• 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-morpholin-4-ylbut-2-en-1-one
• SMILES: O=C(C=CCN1CCOCC1)N1CCc2c(sc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)C1
• InChI: InChI=1S/C30H29ClFN5O3S/c31-24-16-22(6-7-25(24)40-18-20-3-1-4-21(32)15-20)35-29-28-23-8-10-37(17-26(23)41-30(28)34-19-33-29)27(38)5-2-9-36-11-13-39-14-12-36/h1-7,15-16,19H,8-14,17-18H2,(H,33,34,35)
• InChIKey: OVUVHNQPPJFEDE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.11
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-morpholin-4-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-morpholin-4-ylbut-2-en-1-one (CID 66877750) 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-morpholin-4-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-morpholin-4-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-morpholin-4-ylbut-2-en-1-one is O=C(C=CCN1CCOCC1)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-morpholin-4-ylbut-2-en-1-one?

The InChIKey is OVUVHNQPPJFEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5O3S/c31-24-16-22(6-7-25(24)40-18-20-3-1-4-21(32)15-20)35-29-28-23-8-10-37(17-26(23)41-30(28)34-19-33-29)27(38)5-2-9-36-11-13-39-14-12-36/h1-7,15-16,19H,8-14,17-18H2,(H,33,34,35).

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-morpholin-4-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-morpholin-4-ylbut-2-en-1-one has a molecular weight of 594.11 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 66877750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).