tert-butyl N-[1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate

C30H35F2N3O6 — CID 123876277

About tert-butyl N-[1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate (PubChem CID 123876277) has the molecular formula C30H35F2N3O6 and a molecular weight of 571.62 g/mol. Its IUPAC name is tert-butyl N-[1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate
• PubChem CID: 123876277
• Molecular Formula: C30H35F2N3O6
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.25
• IUPAC Name: tert-butyl N-[1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1)C1CCc2cc(F)c(F)cc21
• InChI: InChI=1S/C30H35F2N3O6/c1-30(2,3)41-29(38)33-23(19-9-8-18-14-21(31)22(32)15-20(18)19)16-27(36)34-10-12-35(13-11-34)28(37)26-17-39-24-6-4-5-7-25(24)40-26/h4-7,14-15,19,23,26H,8-13,16-17H2,1-3H3,(H,33,38)
• InChIKey: ALYMIADQSUATMO-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate (CID 123876277) is tert-butyl N-[1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NC(CC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1)C1CCc2cc(F)c(F)cc21.

What is the InChIKey of tert-butyl N-[1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate?

The InChIKey is ALYMIADQSUATMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N3O6/c1-30(2,3)41-29(38)33-23(19-9-8-18-14-21(31)22(32)15-20(18)19)16-27(36)34-10-12-35(13-11-34)28(37)26-17-39-24-6-4-5-7-25(24)40-26/h4-7,14-15,19,23,26H,8-13,16-17H2,1-3H3,(H,33,38).

What are the key properties of tert-butyl N-[1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate?

tert-butyl N-[1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 571.62 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 123876277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).