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

C31H38FN7O2 — CID 45380318

IUPAC4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCCC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(F)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C31H38FN7O2/c1-5-7-25(20-10-12-21(13-11-20)28(40)33-19-26-35-37-38-36-26)39-29(41)27(22-8-6-9-24(32)18-22)34-31(39)16-14-23(15-17-31)30(2,3)4/h6,8-13,18,23,25H,5,7,14-17,19H2,1-4H3,(H,33,40)(H,35,36,37,38)/t23?,25-,31?/m1/s1
InChIKeyNSJXDWAQAIHSAW-VECYLLHHSA-N
MW559.69 g/mol
LogP5.37
Rot. Bonds8

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

4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 45380318) has the molecular formula C31H38FN7O2 and a molecular weight of 559.69 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID45380318
Molecular FormulaC31H38FN7O2
Molecular Weight559.69 g/mol
Exact Mass559.31
IUPAC Name4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCCC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(F)c2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C31H38FN7O2/c1-5-7-25(20-10-12-21(13-11-20)28(40)33-19-26-35-37-38-36-26)39-29(41)27(22-8-6-9-24(32)18-22)34-31(39)16-14-23(15-17-31)30(2,3)4/h6,8-13,18,23,25H,5,7,14-17,19H2,1-4H3,(H,33,40)(H,35,36,37,38)/t23?,25-,31?/m1/s1
InChIKeyNSJXDWAQAIHSAW-VECYLLHHSA-N
XLogP5.37
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 55.37
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-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 45380318) is 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CCC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(F)c2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is NSJXDWAQAIHSAW-VECYLLHHSA-N. The full InChI is InChI=1S/C31H38FN7O2/c1-5-7-25(20-10-12-21(13-11-20)28(40)33-19-26-35-37-38-36-26)39-29(41)27(22-8-6-9-24(32)18-22)34-31(39)16-14-23(15-17-31)30(2,3)4/h6,8-13,18,23,25H,5,7,14-17,19H2,1-4H3,(H,33,40)(H,35,36,37,38)/t23?,25-,31?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 559.69 g/mol, XLogP of 5.37, 8 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-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 45380318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).