2-[(2R)-4-(3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-2-[(3-fluorophenyl)methyl]-4-oxobutyl]isoindole-1,3-dione

C29H21ClFN3O4S — CID 158187474

About 2-[(2R)-4-(3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-2-[(3-fluorophenyl)methyl]-4-oxobutyl]isoindole-1,3-dione

2-[(2R)-4-(3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-2-[(3-fluorophenyl)methyl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 158187474) has the molecular formula C29H21ClFN3O4S and a molecular weight of 562.02 g/mol. Its IUPAC name is 2-[(2R)-4-(3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-2-[(3-fluorophenyl)methyl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2R)-4-(3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-2-[(3-fluorophenyl)methyl]-4-oxobutyl]isoindole-1,3-dione
• PubChem CID: 158187474
• Molecular Formula: C29H21ClFN3O4S
• Molecular Weight: 562.02 g/mol
• Exact Mass: 561.09
• IUPAC Name: 2-[(2R)-4-(3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-2-[(3-fluorophenyl)methyl]-4-oxobutyl]isoindole-1,3-dione
• SMILES: O=C(C[C@@H](Cc1cccc(F)c1)CN1C(=O)c2ccccc2C1=O)c1cc2c(s1)C(=O)CCn1ncc(Cl)c1-2
• InChI: InChI=1S/C29H21ClFN3O4S/c30-22-14-32-34-9-8-23(35)27-21(26(22)34)13-25(39-27)24(36)12-17(10-16-4-3-5-18(31)11-16)15-33-28(37)19-6-1-2-7-20(19)29(33)38/h1-7,11,13-14,17H,8-10,12,15H2/t17-/m1/s1
• InChIKey: XVKVJFQCPRELJX-QGZVFWFLSA-N
• XLogP: 5.72
• TPSA: 89.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.02
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-(3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-2-[(3-fluorophenyl)methyl]-4-oxobutyl]isoindole-1,3-dione?

The IUPAC name of 2-[(2R)-4-(3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-2-[(3-fluorophenyl)methyl]-4-oxobutyl]isoindole-1,3-dione (CID 158187474) is 2-[(2R)-4-(3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-2-[(3-fluorophenyl)methyl]-4-oxobutyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(2R)-4-(3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-2-[(3-fluorophenyl)methyl]-4-oxobutyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(2R)-4-(3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-2-[(3-fluorophenyl)methyl]-4-oxobutyl]isoindole-1,3-dione is O=C(C[C@@H](Cc1cccc(F)c1)CN1C(=O)c2ccccc2C1=O)c1cc2c(s1)C(=O)CCn1ncc(Cl)c1-2.

What is the InChIKey of 2-[(2R)-4-(3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-2-[(3-fluorophenyl)methyl]-4-oxobutyl]isoindole-1,3-dione?

The InChIKey is XVKVJFQCPRELJX-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H21ClFN3O4S/c30-22-14-32-34-9-8-23(35)27-21(26(22)34)13-25(39-27)24(36)12-17(10-16-4-3-5-18(31)11-16)15-33-28(37)19-6-1-2-7-20(19)29(33)38/h1-7,11,13-14,17H,8-10,12,15H2/t17-/m1/s1.

What are the key properties of 2-[(2R)-4-(3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-2-[(3-fluorophenyl)methyl]-4-oxobutyl]isoindole-1,3-dione?

2-[(2R)-4-(3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-2-[(3-fluorophenyl)methyl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 562.02 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-4-(3-chloro-9-oxo-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraen-12-yl)-2-[(3-fluorophenyl)methyl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 158187474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).