tert-butyl 3-(3-chloro-6-fluoro-2-methylphenyl)-3-[(1-oxo-2-propan-2-ylisoquinolin-7-yl)amino]azetidine-1-carboxylate

C27H31ClFN3O3 — CID 176997455

About tert-butyl 3-(3-chloro-6-fluoro-2-methylphenyl)-3-[(1-oxo-2-propan-2-ylisoquinolin-7-yl)amino]azetidine-1-carboxylate

tert-butyl 3-(3-chloro-6-fluoro-2-methylphenyl)-3-[(1-oxo-2-propan-2-ylisoquinolin-7-yl)amino]azetidine-1-carboxylate (PubChem CID 176997455) has the molecular formula C27H31ClFN3O3 and a molecular weight of 500.01 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-6-fluoro-2-methylphenyl)-3-[(1-oxo-2-propan-2-ylisoquinolin-7-yl)amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(3-chloro-6-fluoro-2-methylphenyl)-3-[(1-oxo-2-propan-2-ylisoquinolin-7-yl)amino]azetidine-1-carboxylate
• PubChem CID: 176997455
• Molecular Formula: C27H31ClFN3O3
• Molecular Weight: 500.01 g/mol
• Exact Mass: 499.20
• IUPAC Name: tert-butyl 3-(3-chloro-6-fluoro-2-methylphenyl)-3-[(1-oxo-2-propan-2-ylisoquinolin-7-yl)amino]azetidine-1-carboxylate
• SMILES: Cc1c(Cl)ccc(F)c1C1(Nc2ccc3ccn(C(C)C)c(=O)c3c2)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C27H31ClFN3O3/c1-16(2)32-12-11-18-7-8-19(13-20(18)24(32)33)30-27(23-17(3)21(28)9-10-22(23)29)14-31(15-27)25(34)35-26(4,5)6/h7-13,16,30H,14-15H2,1-6H3
• InChIKey: KNDPNZVXXWRLFM-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.01
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-6-fluoro-2-methylphenyl)-3-[(1-oxo-2-propan-2-ylisoquinolin-7-yl)amino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-(3-chloro-6-fluoro-2-methylphenyl)-3-[(1-oxo-2-propan-2-ylisoquinolin-7-yl)amino]azetidine-1-carboxylate (CID 176997455) is tert-butyl 3-(3-chloro-6-fluoro-2-methylphenyl)-3-[(1-oxo-2-propan-2-ylisoquinolin-7-yl)amino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-(3-chloro-6-fluoro-2-methylphenyl)-3-[(1-oxo-2-propan-2-ylisoquinolin-7-yl)amino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-(3-chloro-6-fluoro-2-methylphenyl)-3-[(1-oxo-2-propan-2-ylisoquinolin-7-yl)amino]azetidine-1-carboxylate is Cc1c(Cl)ccc(F)c1C1(Nc2ccc3ccn(C(C)C)c(=O)c3c2)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-(3-chloro-6-fluoro-2-methylphenyl)-3-[(1-oxo-2-propan-2-ylisoquinolin-7-yl)amino]azetidine-1-carboxylate?

The InChIKey is KNDPNZVXXWRLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3O3/c1-16(2)32-12-11-18-7-8-19(13-20(18)24(32)33)30-27(23-17(3)21(28)9-10-22(23)29)14-31(15-27)25(34)35-26(4,5)6/h7-13,16,30H,14-15H2,1-6H3.

What are the key properties of tert-butyl 3-(3-chloro-6-fluoro-2-methylphenyl)-3-[(1-oxo-2-propan-2-ylisoquinolin-7-yl)amino]azetidine-1-carboxylate?

tert-butyl 3-(3-chloro-6-fluoro-2-methylphenyl)-3-[(1-oxo-2-propan-2-ylisoquinolin-7-yl)amino]azetidine-1-carboxylate has a molecular weight of 500.01 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(3-chloro-6-fluoro-2-methylphenyl)-3-[(1-oxo-2-propan-2-ylisoquinolin-7-yl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 176997455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).