13-(4-chloro-2,3-difluorophenyl)-11-[2-(2,2-dimethyloxolan-3-yl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one

C27H28ClF2N3O3 — CID 177151824

About 13-(4-chloro-2,3-difluorophenyl)-11-[2-(2,2-dimethyloxolan-3-yl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one

13-(4-chloro-2,3-difluorophenyl)-11-[2-(2,2-dimethyloxolan-3-yl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one (PubChem CID 177151824) has the molecular formula C27H28ClF2N3O3 and a molecular weight of 515.99 g/mol. Its IUPAC name is 13-(4-chloro-2,3-difluorophenyl)-11-[2-(2,2-dimethyloxolan-3-yl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one.

Molecular Properties

• Compound Name: 13-(4-chloro-2,3-difluorophenyl)-11-[2-(2,2-dimethyloxolan-3-yl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
• PubChem CID: 177151824
• Molecular Formula: C27H28ClF2N3O3
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.18
• IUPAC Name: 13-(4-chloro-2,3-difluorophenyl)-11-[2-(2,2-dimethyloxolan-3-yl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
• SMILES: CC1(C)OCCC1C1CC(c2cc3c(=O)n4c(nc3c(-c3ccc(Cl)c(F)c3F)n2)CCC4)CCO1
• InChI: InChI=1S/C27H28ClF2N3O3/c1-27(2)17(8-11-36-27)20-12-14(7-10-35-20)19-13-16-25(32-21-4-3-9-33(21)26(16)34)24(31-19)15-5-6-18(28)23(30)22(15)29/h5-6,13-14,17,20H,3-4,7-12H2,1-2H3
• InChIKey: APHGSJAHDUGJKC-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(4-chloro-2,3-difluorophenyl)-11-[2-(2,2-dimethyloxolan-3-yl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?

The IUPAC name of 13-(4-chloro-2,3-difluorophenyl)-11-[2-(2,2-dimethyloxolan-3-yl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one (CID 177151824) is 13-(4-chloro-2,3-difluorophenyl)-11-[2-(2,2-dimethyloxolan-3-yl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one.

What is the SMILES notation for 13-(4-chloro-2,3-difluorophenyl)-11-[2-(2,2-dimethyloxolan-3-yl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?

The canonical SMILES for 13-(4-chloro-2,3-difluorophenyl)-11-[2-(2,2-dimethyloxolan-3-yl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one is CC1(C)OCCC1C1CC(c2cc3c(=O)n4c(nc3c(-c3ccc(Cl)c(F)c3F)n2)CCC4)CCO1.

What is the InChIKey of 13-(4-chloro-2,3-difluorophenyl)-11-[2-(2,2-dimethyloxolan-3-yl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?

The InChIKey is APHGSJAHDUGJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N3O3/c1-27(2)17(8-11-36-27)20-12-14(7-10-35-20)19-13-16-25(32-21-4-3-9-33(21)26(16)34)24(31-19)15-5-6-18(28)23(30)22(15)29/h5-6,13-14,17,20H,3-4,7-12H2,1-2H3.

What are the key properties of 13-(4-chloro-2,3-difluorophenyl)-11-[2-(2,2-dimethyloxolan-3-yl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?

13-(4-chloro-2,3-difluorophenyl)-11-[2-(2,2-dimethyloxolan-3-yl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one has a molecular weight of 515.99 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-chloro-2,3-difluorophenyl)-11-[2-(2,2-dimethyloxolan-3-yl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one is sourced from PubChem (CID 177151824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).