tert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate

C28H25ClN4O6 — CID 118105967

IUPACtert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)cc1-c1cc2n(c(=O)c1)C(c1cc(-c3ccc([N+](=O)[O-])cc3)no1)CC2
InChIInChI=1S/C28H25ClN4O6/c1-28(2,3)38-27(35)30-22-10-6-18(29)14-21(22)17-12-20-9-11-24(32(20)26(34)13-17)25-15-23(31-39-25)16-4-7-19(8-5-16)33(36)37/h4-8,10,12-15,24H,9,11H2,1-3H3,(H,30,35)
InChIKeyLIKFXJUHPZPMLR-UHFFFAOYSA-N
MW548.98 g/mol
LogP6.61
Rot. Bonds5

About tert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate

tert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate (PubChem CID 118105967) has the molecular formula C28H25ClN4O6 and a molecular weight of 548.98 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate
PubChem CID118105967
Molecular FormulaC28H25ClN4O6
Molecular Weight548.98 g/mol
Exact Mass548.15
IUPAC Nametert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)cc1-c1cc2n(c(=O)c1)C(c1cc(-c3ccc([N+](=O)[O-])cc3)no1)CC2
InChIInChI=1S/C28H25ClN4O6/c1-28(2,3)38-27(35)30-22-10-6-18(29)14-21(22)17-12-20-9-11-24(32(20)26(34)13-17)25-15-23(31-39-25)16-4-7-19(8-5-16)33(36)37/h4-8,10,12-15,24H,9,11H2,1-3H3,(H,30,35)
InChIKeyLIKFXJUHPZPMLR-UHFFFAOYSA-N
XLogP6.61
TPSA129.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.98
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-chloro-2-[3-[5-(4-nitrophenyl)-6-oxo-1H-pyridazin-3-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate
CID 118106300
tert-butyl N-[5-[5-[7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-imidazol-2-yl]-2-pyridinyl]carbamate
CID 118106026
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
tert-butyl N-[4-chloro-2-[3-[2-[6-(2-methoxyethoxycarbonylamino)-3-pyridinyl]-1H-imidazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118106024
(6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 125451132
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
tert-butyl N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]carbamate
CID 90436708
tert-butyl N-(4-nitro-2-nitrosophenyl)carbamate
CID 163942519
tert-butyl N-(2-formyl-4-nitrophenyl)carbamate
CID 123945071
3-(4-chlorophenyl)-5-(4-nitrophenyl)-1,2-oxazole
CID 165349290
5-chloro-3-(4-nitrophenyl)-1,2-oxazole
CID 15258968
tert-butyl N-(6-nitro-1,2-benzoxazol-3-yl)carbamate
CID 155691162

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate (CID 118105967) is tert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)cc1-c1cc2n(c(=O)c1)C(c1cc(-c3ccc([N+](=O)[O-])cc3)no1)CC2.
What is the InChIKey of tert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate?
The InChIKey is LIKFXJUHPZPMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O6/c1-28(2,3)38-27(35)30-22-10-6-18(29)14-21(22)17-12-20-9-11-24(32(20)26(34)13-17)25-15-23(31-39-25)16-4-7-19(8-5-16)33(36)37/h4-8,10,12-15,24H,9,11H2,1-3H3,(H,30,35).
What are the key properties of tert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate?
tert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate has a molecular weight of 548.98 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-2-[3-[3-(4-nitrophenyl)-1,2-oxazol-5-yl]-5-oxo-2,3-dihydro-1H-indolizin-7-yl]phenyl]carbamate is sourced from PubChem (CID 118105967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).