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

C32H39ClFN7O2 — CID 58353476

IUPAC4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-8-(2-methylbutan-2-yl)-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(c2cc(F)cc(Cl)c2)=NC12CCC(C(C)(C)CC)CC2
InChIInChI=1S/C32H39ClFN7O2/c1-5-7-26(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(3,4)6-2/h8-11,16-18,23,26H,5-7,12-15,19H2,1-4H3,(H,35,42)(H,37,38,39,40)/t23?,26-,32?/m1/s1
InChIKeyUXIBZGHIAJVOKL-LOBGPBDSSA-N
MW608.16 g/mol
LogP6.42
Rot. Bonds10

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

4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 58353476) has the molecular formula C32H39ClFN7O2 and a molecular weight of 608.16 g/mol. Its IUPAC name is 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-8-(2-methylbutan-2-yl)-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-[2-(3-chloro-5-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID58353476
Molecular FormulaC32H39ClFN7O2
Molecular Weight608.16 g/mol
Exact Mass607.28
IUPAC Name4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-8-(2-methylbutan-2-yl)-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(c2cc(F)cc(Cl)c2)=NC12CCC(C(C)(C)CC)CC2
InChIInChI=1S/C32H39ClFN7O2/c1-5-7-26(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(3,4)6-2/h8-11,16-18,23,26H,5-7,12-15,19H2,1-4H3,(H,35,42)(H,37,38,39,40)/t23?,26-,32?/m1/s1
InChIKeyUXIBZGHIAJVOKL-LOBGPBDSSA-N
XLogP6.42
TPSA116.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.16
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-8-(2-methylbutan-2-yl)-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-[2-(3-chloro-5-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 58353476) is 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-8-(2-methylbutan-2-yl)-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-[2-(3-chloro-5-fluorophenyl)-8-(2-methylbutan-2-yl)-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-[2-(3-chloro-5-fluorophenyl)-8-(2-methylbutan-2-yl)-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(c2cc(F)cc(Cl)c2)=NC12CCC(C(C)(C)CC)CC2.
What is the InChIKey of 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is UXIBZGHIAJVOKL-LOBGPBDSSA-N. The full InChI is InChI=1S/C32H39ClFN7O2/c1-5-7-26(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(3,4)6-2/h8-11,16-18,23,26H,5-7,12-15,19H2,1-4H3,(H,35,42)(H,37,38,39,40)/t23?,26-,32?/m1/s1.
What are the key properties of 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 608.16 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58353476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).