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

C30H35F2N7O2 — CID 58353228

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]ethyl]-N-(2H-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]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 58353228) has the molecular formula C30H35F2N7O2 and a molecular weight of 563.65 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]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 58353228
• Molecular Formula: C30H35F2N7O2
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.28
• IUPAC Name: 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• SMILES: CCC(C)(C)C1CCC2(CC1)N=C(c1cc(F)cc(F)c1)C(=O)N2[C@H](C)c1ccc(C(=O)NCc2nn[nH]n2)cc1
• InChI: InChI=1S/C30H35F2N7O2/c1-5-29(3,4)22-10-12-30(13-11-22)34-26(21-14-23(31)16-24(32)15-21)28(41)39(30)18(2)19-6-8-20(9-7-19)27(40)33-17-25-35-37-38-36-25/h6-9,14-16,18,22H,5,10-13,17H2,1-4H3,(H,33,40)(H,35,36,37,38)/t18-,22?,30?/m1/s1
• InChIKey: JPXMLTAFDKIQFS-WRXSBIAOSA-N
• XLogP: 5.12
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]ethyl]-N-(2H-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]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 58353228) 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]ethyl]-N-(2H-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]ethyl]-N-(2H-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]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CCC(C)(C)C1CCC2(CC1)N=C(c1cc(F)cc(F)c1)C(=O)N2[C@H](C)c1ccc(C(=O)NCc2nn[nH]n2)cc1.

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]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The InChIKey is JPXMLTAFDKIQFS-WRXSBIAOSA-N. The full InChI is InChI=1S/C30H35F2N7O2/c1-5-29(3,4)22-10-12-30(13-11-22)34-26(21-14-23(31)16-24(32)15-21)28(41)39(30)18(2)19-6-8-20(9-7-19)27(40)33-17-25-35-37-38-36-25/h6-9,14-16,18,22H,5,10-13,17H2,1-4H3,(H,33,40)(H,35,36,37,38)/t18-,22?,30?/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]ethyl]-N-(2H-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]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 563.65 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[2-(3,5-difluorophenyl)-8-(2-methylbutan-2-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58353228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).