tert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate

C31H32BrN3O4 — CID 147724788

IUPACtert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc3c(cc2Br)C(=O)C2=C(Cc4cc(C#N)ccc42)C32CCOCC2)CC1
InChIInChI=1S/C31H32BrN3O4/c1-30(2,3)39-29(37)35-10-8-34(9-11-35)26-17-23-22(16-25(26)32)28(36)27-21-5-4-19(18-33)14-20(21)15-24(27)31(23)6-12-38-13-7-31/h4-5,14,16-17H,6-13,15H2,1-3H3
InChIKeyGXGVBHDYXPKUNM-UHFFFAOYSA-N
MW590.52 g/mol
LogP5.63
Rot. Bonds1

About tert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate

tert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate (PubChem CID 147724788) has the molecular formula C31H32BrN3O4 and a molecular weight of 590.52 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate
PubChem CID147724788
Molecular FormulaC31H32BrN3O4
Molecular Weight590.52 g/mol
Exact Mass589.16
IUPAC Nametert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc3c(cc2Br)C(=O)C2=C(Cc4cc(C#N)ccc42)C32CCOCC2)CC1
InChIInChI=1S/C31H32BrN3O4/c1-30(2,3)39-29(37)35-10-8-34(9-11-35)26-17-23-22(16-25(26)32)28(36)27-21-5-4-19(18-33)14-20(21)15-24(27)31(23)6-12-38-13-7-31/h4-5,14,16-17H,6-13,15H2,1-3H3
InChIKeyGXGVBHDYXPKUNM-UHFFFAOYSA-N
XLogP5.63
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

7-bromo-8-methoxyspiro[5,11-dihydrobenzo[b]fluorene-10,4'-oxane]-2-carbonitrile
CID 149389991
7-ethyl-8-[4-(3-hydroxypropyl)piperidin-1-yl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 148910655
tert-butyl 4-[(2-bromo-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl)oxymethyl]piperidine-1-carboxylate
CID 149031195
8-(4-cyclopropylpiperazin-1-yl)-10,10-dimethyl-5-oxo-7-prop-1-ynyl-11H-benzo[b]fluorene-2-carbonitrile
CID 147282975
7-ethyl-8-(4-hydroxyiminopiperidin-1-yl)-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 160531350
tert-butyl 5-cyano-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 170064238
tert-butyl 4-(10-oxo-7-piperidin-1-yl-9H-anthracen-2-yl)piperazine-1-carboxylate
CID 169302275
tert-butyl 4-[2-bromo-4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168517850
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
9-bromo-6,6-dimethyl-8-[4-(oxan-4-yl)piperazin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
CID 66834059
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate (CID 147724788) is tert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc3c(cc2Br)C(=O)C2=C(Cc4cc(C#N)ccc42)C32CCOCC2)CC1.
What is the InChIKey of tert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate?
The InChIKey is GXGVBHDYXPKUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN3O4/c1-30(2,3)39-29(37)35-10-8-34(9-11-35)26-17-23-22(16-25(26)32)28(36)27-21-5-4-19(18-33)14-20(21)15-24(27)31(23)6-12-38-13-7-31/h4-5,14,16-17H,6-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate?
tert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate has a molecular weight of 590.52 g/mol, XLogP of 5.63, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-bromo-2-cyano-5-oxospiro[11H-benzo[b]fluorene-10,4'-oxane]-8-yl)piperazine-1-carboxylate is sourced from PubChem (CID 147724788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).