N-(diazet-1-ium-3-ylmethyl)-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzamide

C31H36F2N5O2+ — CID 90770702

About N-(diazet-1-ium-3-ylmethyl)-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzamide

N-(diazet-1-ium-3-ylmethyl)-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzamide (PubChem CID 90770702) has the molecular formula C31H36F2N5O2+ and a molecular weight of 548.66 g/mol. Its IUPAC name is N-(diazet-1-ium-3-ylmethyl)-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzamide.

Molecular Properties

• Compound Name: N-(diazet-1-ium-3-ylmethyl)-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzamide
• PubChem CID: 90770702
• Molecular Formula: C31H36F2N5O2+
• Molecular Weight: 548.66 g/mol
• Exact Mass: 548.28
• IUPAC Name: N-(diazet-1-ium-3-ylmethyl)-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzamide
• SMILES: CCCC(c1ccc(C(=O)NCC2=C[NH+]=N2)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)C)CC2
• InChI: InChI=1S/C31H35F2N5O2/c1-4-5-27(21-6-8-22(9-7-21)29(39)34-17-26-18-35-37-26)38-30(40)28(23-14-24(32)16-25(33)15-23)36-31(38)12-10-20(11-13-31)19(2)3/h6-9,14-16,18-20,27H,4-5,10-13,17H2,1-3H3,(H,34,39)/p+1
• InChIKey: QRPCBYBRBGVPEV-UHFFFAOYSA-O
• XLogP: 4.80
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.66
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(diazet-1-ium-3-ylmethyl)-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzamide?

The IUPAC name of N-(diazet-1-ium-3-ylmethyl)-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzamide (CID 90770702) is N-(diazet-1-ium-3-ylmethyl)-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzamide.

What is the SMILES notation for N-(diazet-1-ium-3-ylmethyl)-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzamide?

The canonical SMILES for N-(diazet-1-ium-3-ylmethyl)-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzamide is CCCC(c1ccc(C(=O)NCC2=C[NH+]=N2)cc1)N1C(=O)C(c2cc(F)cc(F)c2)=NC12CCC(C(C)C)CC2.

What is the InChIKey of N-(diazet-1-ium-3-ylmethyl)-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzamide?

The InChIKey is QRPCBYBRBGVPEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H35F2N5O2/c1-4-5-27(21-6-8-22(9-7-21)29(39)34-17-26-18-35-37-26)38-30(40)28(23-14-24(32)16-25(33)15-23)36-31(38)12-10-20(11-13-31)19(2)3/h6-9,14-16,18-20,27H,4-5,10-13,17H2,1-3H3,(H,34,39)/p+1.

What are the key properties of N-(diazet-1-ium-3-ylmethyl)-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzamide?

N-(diazet-1-ium-3-ylmethyl)-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzamide has a molecular weight of 548.66 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(diazet-1-ium-3-ylmethyl)-4-[1-[2-(3,5-difluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzamide is sourced from PubChem (CID 90770702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).