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

C26H29N3O3 — CID 118077391

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

tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 118077391) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
• PubChem CID: 118077391
• Molecular Formula: C26H29N3O3
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.22
• IUPAC Name: tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
• SMILES: Cc1ccc2ccccc2c1CN1C(=O)C(NC(=O)OC(C)(C)C)CNc2ccccc21
• InChI: InChI=1S/C26H29N3O3/c1-17-13-14-18-9-5-6-10-19(18)20(17)16-29-23-12-8-7-11-21(23)27-15-22(24(29)30)28-25(31)32-26(2,3)4/h5-14,22,27H,15-16H2,1-4H3,(H,28,31)
• InChIKey: IGOPZMJMXCVFOS-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate (CID 118077391) is tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate is Cc1ccc2ccccc2c1CN1C(=O)C(NC(=O)OC(C)(C)C)CNc2ccccc21.

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

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

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

tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 431.54 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 118077391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).