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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Related Compounds

tert-butyl N-[4-(isoquinoline-1-carbonylamino)phenyl]carbamate
CID 54197317
tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate
CID 24777989
tert-butyl N-[4-[1-[3-(1H-imidazol-5-yl)propyl]-2,4-dioxoquinazolin-3-yl]phenyl]carbamate
CID 91189564
ethyl 2-(2,3-dioxo-1H-benzo[f]quinoxalin-4-yl)acetate
CID 67641154
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalene-1-carboxylate
CID 172528833
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl N-[4-(3-amino-4-oxophthalazin-1-yl)sulfanylphenyl]carbamate
CID 70975898
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
tert-butyl N-[4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168659109
tert-butyl N-[4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506913
4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1H-benzo[f]quinoxaline-2,3-dione
CID 56640442

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).