tert-butyl N-[5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

C29H27N5O4 — CID 118574105

About tert-butyl N-[5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

tert-butyl N-[5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 118574105) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
• PubChem CID: 118574105
• Molecular Formula: C29H27N5O4
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.21
• IUPAC Name: tert-butyl N-[5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1COc2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
• InChI: InChI=1S/C29H27N5O4/c1-29(2,3)38-28(36)31-22-18-37-26-15-9-8-14-25(26)33(27(22)35)17-21-20-11-5-7-13-24(20)34(32-21)23-12-6-4-10-19(23)16-30/h4-15,22H,17-18H2,1-3H3,(H,31,36)
• InChIKey: VIWGCFNWPNYHGP-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 109.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (CID 118574105) is tert-butyl N-[5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is CC(C)(C)OC(=O)NC1COc2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O.

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

The InChIKey is VIWGCFNWPNYHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-29(2,3)38-28(36)31-22-18-37-26-15-9-8-14-25(26)33(27(22)35)17-21-20-11-5-7-13-24(20)34(32-21)23-12-6-4-10-19(23)16-30/h4-15,22H,17-18H2,1-3H3,(H,31,36).

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

tert-butyl N-[5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 509.57 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 118574105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).