3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one

C28H26Cl2FN5O3 — CID 135282912

About 3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one

3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one (PubChem CID 135282912) has the molecular formula C28H26Cl2FN5O3 and a molecular weight of 570.45 g/mol. Its IUPAC name is 3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one.

Molecular Properties

• Compound Name: 3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one
• PubChem CID: 135282912
• Molecular Formula: C28H26Cl2FN5O3
• Molecular Weight: 570.45 g/mol
• Exact Mass: 569.14
• IUPAC Name: 3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one
• SMILES: CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)C2(OCC1(CN=[N+]=[N-])CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H26Cl2FN5O3/c1-26(2,38)18-11-22-24(23(31)12-18)28(17-3-5-19(29)6-4-17,39-16-27(9-10-27)15-34-35-32)36(25(22)37)14-21-8-7-20(30)13-33-21/h3-8,11-13,38H,9-10,14-16H2,1-2H3
• InChIKey: CBTXOFKZKZZLQO-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 111.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.45
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one?

The IUPAC name of 3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one (CID 135282912) is 3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one.

What is the SMILES notation for 3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one?

The canonical SMILES for 3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one is CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)C2(OCC1(CN=[N+]=[N-])CC1)c1ccc(Cl)cc1.

What is the InChIKey of 3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one?

The InChIKey is CBTXOFKZKZZLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2FN5O3/c1-26(2,38)18-11-22-24(23(31)12-18)28(17-3-5-19(29)6-4-17,39-16-27(9-10-27)15-34-35-32)36(25(22)37)14-21-8-7-20(30)13-33-21/h3-8,11-13,38H,9-10,14-16H2,1-2H3.

What are the key properties of 3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one?

3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one has a molecular weight of 570.45 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(azidomethyl)cyclopropyl]methoxy]-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one is sourced from PubChem (CID 135282912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).