tert-butyl N-[4-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)phenyl]carbamate

C23H21N3O4 — CID 86690019

IUPACtert-butyl N-[4-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-n2c(=O)c(=O)[nH]c3c4ccccc4ccc32)cc1
InChIInChI=1S/C23H21N3O4/c1-23(2,3)30-22(29)24-15-9-11-16(12-10-15)26-18-13-8-14-6-4-5-7-17(14)19(18)25-20(27)21(26)28/h4-13H,1-3H3,(H,24,29)(H,25,27)
InChIKeyIAMYHAQTMFXQHH-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.18
Rot. Bonds2

About tert-butyl N-[4-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)phenyl]carbamate

tert-butyl N-[4-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)phenyl]carbamate (PubChem CID 86690019) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is tert-butyl N-[4-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)phenyl]carbamate
PubChem CID86690019
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Nametert-butyl N-[4-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-n2c(=O)c(=O)[nH]c3c4ccccc4ccc32)cc1
InChIInChI=1S/C23H21N3O4/c1-23(2,3)30-22(29)24-15-9-11-16(12-10-15)26-18-13-8-14-6-4-5-7-17(14)19(18)25-20(27)21(26)28/h4-13H,1-3H3,(H,24,29)(H,25,27)
InChIKeyIAMYHAQTMFXQHH-UHFFFAOYSA-N
XLogP4.18
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)phenyl]carbamate (CID 86690019) is tert-butyl N-[4-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-n2c(=O)c(=O)[nH]c3c4ccccc4ccc32)cc1.
What is the InChIKey of tert-butyl N-[4-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)phenyl]carbamate?
The InChIKey is IAMYHAQTMFXQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-23(2,3)30-22(29)24-15-9-11-16(12-10-15)26-18-13-8-14-6-4-5-7-17(14)19(18)25-20(27)21(26)28/h4-13H,1-3H3,(H,24,29)(H,25,27).
What are the key properties of tert-butyl N-[4-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)phenyl]carbamate?
tert-butyl N-[4-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)phenyl]carbamate has a molecular weight of 403.44 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)phenyl]carbamate is sourced from PubChem (CID 86690019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).