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

C32H41F2N7O2 — CID 58353327

IUPAC4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-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)C)CC2
InChIInChI=1S/C32H41F2N7O2/c1-5-6-7-26(20-8-10-21(11-9-20)29(42)35-19-27-37-39-40-38-27)41-30(43)28(22-16-24(33)18-25(34)17-22)36-32(41)14-12-23(13-15-32)31(2,3)4/h8-11,16-18,23,26,39-40H,5-7,12-15,19H2,1-4H3,(H,35,42)(H,37,38)/t23?,26-,32?/m1/s1
InChIKeyIMKHKGBCUDDQTF-LOBGPBDSSA-N
MW593.72 g/mol
LogP5.12
Rot. Bonds9

About 4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-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-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide (PubChem CID 58353327) has the molecular formula C32H41F2N7O2 and a molecular weight of 593.72 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-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-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide
PubChem CID58353327
Molecular FormulaC32H41F2N7O2
Molecular Weight593.72 g/mol
Exact Mass593.33
IUPAC Name4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-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)C)CC2
InChIInChI=1S/C32H41F2N7O2/c1-5-6-7-26(20-8-10-21(11-9-20)29(42)35-19-27-37-39-40-38-27)41-30(43)28(22-16-24(33)18-25(34)17-22)36-32(41)14-12-23(13-15-32)31(2,3)4/h8-11,16-18,23,26,39-40H,5-7,12-15,19H2,1-4H3,(H,35,42)(H,37,38)/t23?,26-,32?/m1/s1
InChIKeyIMKHKGBCUDDQTF-LOBGPBDSSA-N
XLogP5.12
TPSA110.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-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-[8-tert-butyl-2-(3,5-difluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide (CID 58353327) is 4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-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-[8-tert-butyl-2-(3,5-difluorophenyl)-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-[8-tert-butyl-2-(3,5-difluorophenyl)-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)C)CC2.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-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 IMKHKGBCUDDQTF-LOBGPBDSSA-N. The full InChI is InChI=1S/C32H41F2N7O2/c1-5-6-7-26(20-8-10-21(11-9-20)29(42)35-19-27-37-39-40-38-27)41-30(43)28(22-16-24(33)18-25(34)17-22)36-32(41)14-12-23(13-15-32)31(2,3)4/h8-11,16-18,23,26,39-40H,5-7,12-15,19H2,1-4H3,(H,35,42)(H,37,38)/t23?,26-,32?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-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-[8-tert-butyl-2-(3,5-difluorophenyl)-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 593.72 g/mol, XLogP of 5.12, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[8-tert-butyl-2-(3,5-difluorophenyl)-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 58353327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).