tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate

C37H45ClN4O6 — CID 146242512

About tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate (PubChem CID 146242512) has the molecular formula C37H45ClN4O6 and a molecular weight of 677.24 g/mol. Its IUPAC name is tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 146242512
• Molecular Formula: C37H45ClN4O6
• Molecular Weight: 677.24 g/mol
• Exact Mass: 676.30
• IUPAC Name: tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(CN2C(=O)C(CN3CCNCC3)Oc3cc(-c4cc(OC(=O)C(C)(C)C)cc5ccccc45)c(Cl)cc32)C1
• InChI: InChI=1S/C37H45ClN4O6/c1-36(2,3)34(44)46-25-15-24-9-7-8-10-26(24)27(16-25)28-17-31-30(18-29(28)38)42(21-23-19-41(20-23)35(45)48-37(4,5)6)33(43)32(47-31)22-40-13-11-39-12-14-40/h7-10,15-18,23,32,39H,11-14,19-22H2,1-6H3
• InChIKey: WOAYMHKXMAVGPW-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.24
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate (CID 146242512) is tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CN2C(=O)C(CN3CCNCC3)Oc3cc(-c4cc(OC(=O)C(C)(C)C)cc5ccccc45)c(Cl)cc32)C1.

What is the InChIKey of tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate?

The InChIKey is WOAYMHKXMAVGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClN4O6/c1-36(2,3)34(44)46-25-15-24-9-7-8-10-26(24)27(16-25)28-17-31-30(18-29(28)38)42(21-23-19-41(20-23)35(45)48-37(4,5)6)33(43)32(47-31)22-40-13-11-39-12-14-40/h7-10,15-18,23,32,39H,11-14,19-22H2,1-6H3.

What are the key properties of tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate?

tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate has a molecular weight of 677.24 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-chloro-7-[3-(2,2-dimethylpropanoyloxy)naphthalen-1-yl]-3-oxo-2-(piperazin-1-ylmethyl)-1,4-benzoxazin-4-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 146242512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).