4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide

C33H43F2N7O2 — CID 58352767

IUPAC4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide
SMILESCCCC[C@H](c1ccc(C(=O)NCC2=NNNN2)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)(C)CC)CC2
InChIInChI=1S/C33H43F2N7O2/c1-5-7-8-27(21-9-11-22(12-10-21)30(43)36-20-28-38-40-41-39-28)42-31(44)29(23-17-25(34)19-26(35)18-23)37-33(42)15-13-24(14-16-33)32(3,4)6-2/h9-12,17-19,24,27,40-41H,5-8,13-16,20H2,1-4H3,(H,36,43)(H,38,39)/t24?,27-,33?/m1/s1
InChIKeyWBFOUQXBMOVMLV-WZZFPTNTSA-N
MW607.75 g/mol
LogP5.51
Rot. Bonds11

About 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide

4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide (PubChem CID 58352767) has the molecular formula C33H43F2N7O2 and a molecular weight of 607.75 g/mol. Its IUPAC name is 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide
PubChem CID58352767
Molecular FormulaC33H43F2N7O2
Molecular Weight607.75 g/mol
Exact Mass607.34
IUPAC Name4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide
SMILESCCCC[C@H](c1ccc(C(=O)NCC2=NNNN2)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)(C)CC)CC2
InChIInChI=1S/C33H43F2N7O2/c1-5-7-8-27(21-9-11-22(12-10-21)30(43)36-20-28-38-40-41-39-28)42-31(44)29(23-17-25(34)19-26(35)18-23)37-33(42)15-13-24(14-16-33)32(3,4)6-2/h9-12,17-19,24,27,40-41H,5-8,13-16,20H2,1-4H3,(H,36,43)(H,38,39)/t24?,27-,33?/m1/s1
InChIKeyWBFOUQXBMOVMLV-WZZFPTNTSA-N
XLogP5.51
TPSA110.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide (CID 58352767) is 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide is CCCC[C@H](c1ccc(C(=O)NCC2=NNNN2)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)(C)CC)CC2.
What is the InChIKey of 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is WBFOUQXBMOVMLV-WZZFPTNTSA-N. The full InChI is InChI=1S/C33H43F2N7O2/c1-5-7-8-27(21-9-11-22(12-10-21)30(43)36-20-28-38-40-41-39-28)42-31(44)29(23-17-25(34)19-26(35)18-23)37-33(42)15-13-24(14-16-33)32(3,4)6-2/h9-12,17-19,24,27,40-41H,5-8,13-16,20H2,1-4H3,(H,36,43)(H,38,39)/t24?,27-,33?/m1/s1.
What are the key properties of 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide?
4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 607.75 g/mol, XLogP of 5.51, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58352767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).