tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate

C26H29N3O3 — CID 122531386

About tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate

tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 122531386) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
• PubChem CID: 122531386
• Molecular Formula: C26H29N3O3
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.22
• IUPAC Name: tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
• SMILES: CN1CC(NC(=O)OC(C)(C)C)C(=O)N(Cc2cccc3ccccc23)c2ccccc21
• InChI: InChI=1S/C26H29N3O3/c1-26(2,3)32-25(31)27-21-17-28(4)22-14-7-8-15-23(22)29(24(21)30)16-19-12-9-11-18-10-5-6-13-20(18)19/h5-15,21H,16-17H2,1-4H3,(H,27,31)
• InChIKey: UVJOPQAERSHPJM-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate (CID 122531386) is tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate is CN1CC(NC(=O)OC(C)(C)C)C(=O)N(Cc2cccc3ccccc23)c2ccccc21.

What is the InChIKey of tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?

The InChIKey is UVJOPQAERSHPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-26(2,3)32-25(31)27-21-17-28(4)22-14-7-8-15-23(22)29(24(21)30)16-19-12-9-11-18-10-5-6-13-20(18)19/h5-15,21H,16-17H2,1-4H3,(H,27,31).

What are the key properties of tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?

tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 431.54 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 122531386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).