tert-butyl N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate

C27H27BrN4O4 — CID 90221130

About tert-butyl N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate

tert-butyl N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 90221130) has the molecular formula C27H27BrN4O4 and a molecular weight of 551.44 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate
• PubChem CID: 90221130
• Molecular Formula: C27H27BrN4O4
• Molecular Weight: 551.44 g/mol
• Exact Mass: 550.12
• IUPAC Name: tert-butyl N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate
• SMILES: COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CNc2cc(C#N)ccc21
• InChI: InChI=1S/C27H27BrN4O4/c1-27(2,3)36-26(34)31-22-14-30-21-11-16(13-29)5-9-23(21)32(25(22)33)15-20-19-8-7-18(28)12-17(19)6-10-24(20)35-4/h5-12,22,30H,14-15H2,1-4H3,(H,31,34)/t22-/m0/s1
• InChIKey: MVZNMJCBINHPBN-QFIPXVFZSA-N
• XLogP: 5.33
• TPSA: 103.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate (CID 90221130) is tert-butyl N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate is COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)CNc2cc(C#N)ccc21.

What is the InChIKey of tert-butyl N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate?

The InChIKey is MVZNMJCBINHPBN-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27BrN4O4/c1-27(2,3)36-26(34)31-22-14-30-21-11-16(13-29)5-9-23(21)32(25(22)33)15-20-19-8-7-18(28)12-17(19)6-10-24(20)35-4/h5-12,22,30H,14-15H2,1-4H3,(H,31,34)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 551.44 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-7-cyano-2-oxo-4,5-dihydro-3H-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 90221130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).