5,7,11-triamino-7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C32H29F2N5O3S — CID 175134278

About 5,7,11-triamino-7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175134278) has the molecular formula C32H29F2N5O3S and a molecular weight of 601.68 g/mol. Its IUPAC name is 5,7,11-triamino-7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 5,7,11-triamino-7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 175134278
• Molecular Formula: C32H29F2N5O3S
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.20
• IUPAC Name: 5,7,11-triamino-7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2cccc(-c3cccc(F)c3F)c2)C1
• InChI: InChI=1S/C32H29F2N5O3S/c1-2-23(40)39-13-5-8-18(15-39)38-31(42)29-25-24-20(11-12-22(35)28(24)43-29)32(37,30(41)27(25)36)17-7-3-6-16(14-17)19-9-4-10-21(33)26(19)34/h2-4,6-7,9-12,14,18,27H,1,5,8,13,15,35-37H2,(H,38,42)
• InChIKey: JZNDSRRLIWKFLP-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 144.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 5,7,11-triamino-7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175134278) is 5,7,11-triamino-7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 5,7,11-triamino-7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 5,7,11-triamino-7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2cccc(-c3cccc(F)c3F)c2)C1.

What is the InChIKey of 5,7,11-triamino-7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is JZNDSRRLIWKFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O3S/c1-2-23(40)39-13-5-8-18(15-39)38-31(42)29-25-24-20(11-12-22(35)28(24)43-29)32(37,30(41)27(25)36)17-7-3-6-16(14-17)19-9-4-10-21(33)26(19)34/h2-4,6-7,9-12,14,18,27H,1,5,8,13,15,35-37H2,(H,38,42).

What are the key properties of 5,7,11-triamino-7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

5,7,11-triamino-7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 601.68 g/mol, XLogP of 4.12, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,11-triamino-7-[3-(2,3-difluorophenyl)phenyl]-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175134278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).