tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate

C35H38N4O5 — CID 170615125

About tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate

tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate (PubChem CID 170615125) has the molecular formula C35H38N4O5 and a molecular weight of 594.71 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate
• PubChem CID: 170615125
• Molecular Formula: C35H38N4O5
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.28
• IUPAC Name: tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(Nc2ccc3c(c2)OCCN3c2ccc(OCc3ccccc3)nc2OCc2ccccc2)C1
• InChI: InChI=1S/C35H38N4O5/c1-35(2,3)44-34(40)38-21-28(22-38)36-27-14-15-29-31(20-27)41-19-18-39(29)30-16-17-32(42-23-25-10-6-4-7-11-25)37-33(30)43-24-26-12-8-5-9-13-26/h4-17,20,28,36H,18-19,21-24H2,1-3H3
• InChIKey: KSZSLVPITKSONH-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 85.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate (CID 170615125) is tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ccc3c(c2)OCCN3c2ccc(OCc3ccccc3)nc2OCc2ccccc2)C1.

What is the InChIKey of tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate?

The InChIKey is KSZSLVPITKSONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O5/c1-35(2,3)44-34(40)38-21-28(22-38)36-27-14-15-29-31(20-27)41-19-18-39(29)30-16-17-32(42-23-25-10-6-4-7-11-25)37-33(30)43-24-26-12-8-5-9-13-26/h4-17,20,28,36H,18-19,21-24H2,1-3H3.

What are the key properties of tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate?

tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate has a molecular weight of 594.71 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-7-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 170615125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).