4-[(1R)-1-[8-tert-butyl-2-[2-(3-fluorophenyl)ethenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C36H46FN7O2 — CID 123460690

IUPAC4-[(1R)-1-[8-tert-butyl-2-[2-(3-fluorophenyl)ethenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(C=Cc2cccc(F)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C36H46FN7O2/c1-34(2,3)19-18-30(25-11-13-26(14-12-25)32(45)38-23-31-40-42-43-41-31)44-33(46)29(15-10-24-8-7-9-28(37)22-24)39-36(44)20-16-27(17-21-36)35(4,5)6/h7-15,22,27,30H,16-21,23H2,1-6H3,(H,38,45)(H,40,41,42,43)/t27?,30-,36?/m1/s1
InChIKeySTIWZJKZCQMNFY-AITPLZNJSA-N
MW627.81 g/mol
LogP7.07
Rot. Bonds9

About 4-[(1R)-1-[8-tert-butyl-2-[2-(3-fluorophenyl)ethenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[(1R)-1-[8-tert-butyl-2-[2-(3-fluorophenyl)ethenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 123460690) has the molecular formula C36H46FN7O2 and a molecular weight of 627.81 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-[2-(3-fluorophenyl)ethenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[8-tert-butyl-2-[2-(3-fluorophenyl)ethenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID123460690
Molecular FormulaC36H46FN7O2
Molecular Weight627.81 g/mol
Exact Mass627.37
IUPAC Name4-[(1R)-1-[8-tert-butyl-2-[2-(3-fluorophenyl)ethenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(C=Cc2cccc(F)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C36H46FN7O2/c1-34(2,3)19-18-30(25-11-13-26(14-12-25)32(45)38-23-31-40-42-43-41-31)44-33(46)29(15-10-24-8-7-9-28(37)22-24)39-36(44)20-16-27(17-21-36)35(4,5)6/h7-15,22,27,30H,16-21,23H2,1-6H3,(H,38,45)(H,40,41,42,43)/t27?,30-,36?/m1/s1
InChIKeySTIWZJKZCQMNFY-AITPLZNJSA-N
XLogP7.07
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-[2-(3-fluorophenyl)ethenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-[2-(3-fluorophenyl)ethenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 123460690) is 4-[(1R)-1-[8-tert-butyl-2-[2-(3-fluorophenyl)ethenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-[2-(3-fluorophenyl)ethenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-[2-(3-fluorophenyl)ethenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(C=Cc2cccc(F)c2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-[2-(3-fluorophenyl)ethenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is STIWZJKZCQMNFY-AITPLZNJSA-N. The full InChI is InChI=1S/C36H46FN7O2/c1-34(2,3)19-18-30(25-11-13-26(14-12-25)32(45)38-23-31-40-42-43-41-31)44-33(46)29(15-10-24-8-7-9-28(37)22-24)39-36(44)20-16-27(17-21-36)35(4,5)6/h7-15,22,27,30H,16-21,23H2,1-6H3,(H,38,45)(H,40,41,42,43)/t27?,30-,36?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-[2-(3-fluorophenyl)ethenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[(1R)-1-[8-tert-butyl-2-[2-(3-fluorophenyl)ethenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 627.81 g/mol, XLogP of 7.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[8-tert-butyl-2-[2-(3-fluorophenyl)ethenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 123460690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).