tert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron

C37H38Br2FeN6O9 — CID 167665482

IUPACtert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron
SMILESCC(C)(C)OC(=O)N1CC2(C1)C(=O)Nc1cnc3ccc(Br)cc3c12.COC(=O)C1(c2c([N+](=O)[O-])cnc3ccc(Br)cc23)CN(C(=O)OC(C)(C)C)C1.[Fe]
InChIInChI=1S/C19H20BrN3O6.C18H18BrN3O3.Fe/c1-18(2,3)29-17(25)22-9-19(10-22,16(24)28-4)15-12-7-11(20)5-6-13(12)21-8-14(15)23(26)27;1-17(2,3)25-16(24)22-8-18(9-22)14-11-6-10(19)4-5-12(11)20-7-13(14)21-15(18)23;/h5-8H,9-10H2,1-4H3;4-7H,8-9H2,1-3H3,(H,21,23);
InChIKeySOPZDPWYVUNZDX-UHFFFAOYSA-N
MW926.40 g/mol
LogP7.00
Rot. Bonds3

About tert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron

tert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron (PubChem CID 167665482) has the molecular formula C37H38Br2FeN6O9 and a molecular weight of 926.40 g/mol. Its IUPAC name is tert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron.

Molecular Properties

Compound Nametert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron
PubChem CID167665482
Molecular FormulaC37H38Br2FeN6O9
Molecular Weight926.40 g/mol
Exact Mass924.04
IUPAC Nametert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron
SMILESCC(C)(C)OC(=O)N1CC2(C1)C(=O)Nc1cnc3ccc(Br)cc3c12.COC(=O)C1(c2c([N+](=O)[O-])cnc3ccc(Br)cc23)CN(C(=O)OC(C)(C)C)C1.[Fe]
InChIInChI=1S/C19H20BrN3O6.C18H18BrN3O3.Fe/c1-18(2,3)29-17(25)22-9-19(10-22,16(24)28-4)15-12-7-11(20)5-6-13(12)21-8-14(15)23(26)27;1-17(2,3)25-16(24)22-8-18(9-22)14-11-6-10(19)4-5-12(11)20-7-13(14)21-15(18)23;/h5-8H,9-10H2,1-4H3;4-7H,8-9H2,1-3H3,(H,21,23);
InChIKeySOPZDPWYVUNZDX-UHFFFAOYSA-N
XLogP7.00
TPSA183.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.40
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 8'-bromo-7'-fluoro-3'-methyl-2'-oxospiro[azetidine-3,1'-pyrrolo[2,3-c]quinoline]-1-carboxylate;tert-butyl 8-bromo-7-fluoro-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate
CID 164973676
1-O-tert-butyl 4-O-methyl 4-(6-bromo-3-nitrosoquinolin-4-yl)piperidine-1,4-dicarboxylate
CID 146482013
methyl 2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate
CID 165373803
methyl 1-[(6-bromo-3-nitroquinolin-4-yl)-methylamino]cyclopropane-1-carboxylate
CID 146211599
[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl] tert-butyl carbonate
CID 141276989
tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
CID 134398023
8-bromo-1'-cyclopropylspiro[3H-pyrrolo[2,3-c]quinoline-1,4'-piperidine]-2-one
CID 146482026
methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-methoxyphenyl)cyclobutane-1-carboxylate
CID 165373848
tert-butyl 3-[[3-amino-5-(3'-methyl-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,1'-cyclobutane]-8-yl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 172701565
2-(6-bromo-3-nitroquinolin-4-yl)acetic acid
CID 104571308
methyl 1-(6-bromo-7-fluoro-3-nitroquinolin-4-yl)-3-(4-chlorophenyl)cyclobutane-1-carboxylate
CID 165373842
1-[4-[(6-bromo-3-nitroquinolin-4-yl)amino]piperidin-1-yl]ethanone
CID 135145607

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron?
The IUPAC name of tert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron (CID 167665482) is tert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron.
What is the SMILES notation for tert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron?
The canonical SMILES for tert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron is CC(C)(C)OC(=O)N1CC2(C1)C(=O)Nc1cnc3ccc(Br)cc3c12.COC(=O)C1(c2c([N+](=O)[O-])cnc3ccc(Br)cc23)CN(C(=O)OC(C)(C)C)C1.[Fe].
What is the InChIKey of tert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron?
The InChIKey is SOPZDPWYVUNZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O6.C18H18BrN3O3.Fe/c1-18(2,3)29-17(25)22-9-19(10-22,16(24)28-4)15-12-7-11(20)5-6-13(12)21-8-14(15)23(26)27;1-17(2,3)25-16(24)22-8-18(9-22)14-11-6-10(19)4-5-12(11)20-7-13(14)21-15(18)23;/h5-8H,9-10H2,1-4H3;4-7H,8-9H2,1-3H3,(H,21,23);.
What are the key properties of tert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron?
tert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron has a molecular weight of 926.40 g/mol, XLogP of 7.00, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-bromo-2-oxospiro[3H-pyrrolo[2,3-c]quinoline-1,3'-azetidine]-1'-carboxylate;1-O-tert-butyl 3-O-methyl 3-(6-bromo-3-nitroquinolin-4-yl)azetidine-1,3-dicarboxylate;iron is sourced from PubChem (CID 167665482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).