tert-butyl N-[[4-(7-bromo-8-hydroxy-3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]carbamate

C26H26BrN3O3 — CID 163628354

IUPACtert-butyl N-[[4-(7-bromo-8-hydroxy-3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1C=CC(c2nc3c(O)c(Br)ccc3nc2-c2ccccc2)=CC1
InChIInChI=1S/C26H26BrN3O3/c1-26(2,3)33-25(32)28-15-16-9-11-18(12-10-16)22-21(17-7-5-4-6-8-17)29-20-14-13-19(27)24(31)23(20)30-22/h4-9,11-14,16,31H,10,15H2,1-3H3,(H,28,32)
InChIKeyHTXOBZDBRNHPQD-UHFFFAOYSA-N
MW508.42 g/mol
LogP6.25
Rot. Bonds4

About tert-butyl N-[[4-(7-bromo-8-hydroxy-3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]carbamate

tert-butyl N-[[4-(7-bromo-8-hydroxy-3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]carbamate (PubChem CID 163628354) has the molecular formula C26H26BrN3O3 and a molecular weight of 508.42 g/mol. Its IUPAC name is tert-butyl N-[[4-(7-bromo-8-hydroxy-3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(7-bromo-8-hydroxy-3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]carbamate
PubChem CID163628354
Molecular FormulaC26H26BrN3O3
Molecular Weight508.42 g/mol
Exact Mass507.12
IUPAC Nametert-butyl N-[[4-(7-bromo-8-hydroxy-3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1C=CC(c2nc3c(O)c(Br)ccc3nc2-c2ccccc2)=CC1
InChIInChI=1S/C26H26BrN3O3/c1-26(2,3)33-25(32)28-15-16-9-11-18(12-10-16)22-21(17-7-5-4-6-8-17)29-20-14-13-19(27)24(31)23(20)30-22/h4-9,11-14,16,31H,10,15H2,1-3H3,(H,28,32)
InChIKeyHTXOBZDBRNHPQD-UHFFFAOYSA-N
XLogP6.25
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.42
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(7-bromo-8-hydroxy-3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(7-bromo-8-hydroxy-3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]carbamate (CID 163628354) is tert-butyl N-[[4-(7-bromo-8-hydroxy-3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(7-bromo-8-hydroxy-3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(7-bromo-8-hydroxy-3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1C=CC(c2nc3c(O)c(Br)ccc3nc2-c2ccccc2)=CC1.
What is the InChIKey of tert-butyl N-[[4-(7-bromo-8-hydroxy-3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]carbamate?
The InChIKey is HTXOBZDBRNHPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O3/c1-26(2,3)33-25(32)28-15-16-9-11-18(12-10-16)22-21(17-7-5-4-6-8-17)29-20-14-13-19(27)24(31)23(20)30-22/h4-9,11-14,16,31H,10,15H2,1-3H3,(H,28,32).
What are the key properties of tert-butyl N-[[4-(7-bromo-8-hydroxy-3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]carbamate?
tert-butyl N-[[4-(7-bromo-8-hydroxy-3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]carbamate has a molecular weight of 508.42 g/mol, XLogP of 6.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(7-bromo-8-hydroxy-3-phenylquinoxalin-2-yl)cyclohexa-2,4-dien-1-yl]methyl]carbamate is sourced from PubChem (CID 163628354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).