7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate

C38H48BBrF3N5O6 — CID 123992323

IUPAC7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(B3OC(C)(C)C(C)(C)O3)c3ccccc3O2)CC1.O=C(CCCCCn1nnc(-c2ccc(Br)cc2)n1)C(F)(F)F
InChIInChI=1S/C24H34BNO5.C14H14BrF3N4O/c1-21(2,3)29-20(27)26-14-12-24(13-15-26)16-18(17-10-8-9-11-19(17)28-24)25-30-22(4,5)23(6,7)31-25;15-11-7-5-10(6-8-11)13-19-21-22(20-13)9-3-1-2-4-12(23)14(16,17)18/h8-11,16H,12-15H2,1-7H3;5-8H,1-4,9H2
InChIKeyQQMVWWCZGJYZOJ-UHFFFAOYSA-N
MW818.54 g/mol
LogP8.66
Rot. Bonds8

About 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate

7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 123992323) has the molecular formula C38H48BBrF3N5O6 and a molecular weight of 818.54 g/mol. Its IUPAC name is 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID123992323
Molecular FormulaC38H48BBrF3N5O6
Molecular Weight818.54 g/mol
Exact Mass817.28
IUPAC Name7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(B3OC(C)(C)C(C)(C)O3)c3ccccc3O2)CC1.O=C(CCCCCn1nnc(-c2ccc(Br)cc2)n1)C(F)(F)F
InChIInChI=1S/C24H34BNO5.C14H14BrF3N4O/c1-21(2,3)29-20(27)26-14-12-24(13-15-26)16-18(17-10-8-9-11-19(17)28-24)25-30-22(4,5)23(6,7)31-25;15-11-7-5-10(6-8-11)13-19-21-22(20-13)9-3-1-2-4-12(23)14(16,17)18/h8-11,16H,12-15H2,1-7H3;5-8H,1-4,9H2
InChIKeyQQMVWWCZGJYZOJ-UHFFFAOYSA-N
XLogP8.66
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.54
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate (CID 123992323) is 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=C(B3OC(C)(C)C(C)(C)O3)c3ccccc3O2)CC1.O=C(CCCCCn1nnc(-c2ccc(Br)cc2)n1)C(F)(F)F.
What is the InChIKey of 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is QQMVWWCZGJYZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BNO5.C14H14BrF3N4O/c1-21(2,3)29-20(27)26-14-12-24(13-15-26)16-18(17-10-8-9-11-19(17)28-24)25-30-22(4,5)23(6,7)31-25;15-11-7-5-10(6-8-11)13-19-21-22(20-13)9-3-1-2-4-12(23)14(16,17)18/h8-11,16H,12-15H2,1-7H3;5-8H,1-4,9H2.
What are the key properties of 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 818.54 g/mol, XLogP of 8.66, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 123992323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).