N-(2,2-diethoxyethyl)-3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide

C22H27BF2N4O3 — CID 73357713

IUPACN-(2,2-diethoxyethyl)-3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide
SMILESCCOC(CNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2)OCC
InChIInChI=1S/C22H27BF2N4O3/c1-3-31-22(32-4-2)15-27-21(30)12-10-16-7-8-17-14-18-9-11-20(19-6-5-13-26-19)29(18)23(24,25)28(16)17/h5-9,11,13-14,22,26H,3-4,10,12,15H2,1-2H3,(H,27,30)
InChIKeyQHEXYRBSLFREKQ-UHFFFAOYSA-N
MW444.29 g/mol
LogP2.91
Rot. Bonds10

About N-(2,2-diethoxyethyl)-3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide

N-(2,2-diethoxyethyl)-3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide (PubChem CID 73357713) has the molecular formula C22H27BF2N4O3 and a molecular weight of 444.29 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide
PubChem CID73357713
Molecular FormulaC22H27BF2N4O3
Molecular Weight444.29 g/mol
Exact Mass444.21
IUPAC NameN-(2,2-diethoxyethyl)-3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide
SMILESCCOC(CNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2)OCC
InChIInChI=1S/C22H27BF2N4O3/c1-3-31-22(32-4-2)15-27-21(30)12-10-16-7-8-17-14-18-9-11-20(19-6-5-13-26-19)29(18)23(24,25)28(16)17/h5-9,11,13-14,22,26H,3-4,10,12,15H2,1-2H3,(H,27,30)
InChIKeyQHEXYRBSLFREKQ-UHFFFAOYSA-N
XLogP2.91
TPSA71.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(2,2-diethoxyethyl)-3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide?
The IUPAC name of N-(2,2-diethoxyethyl)-3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide (CID 73357713) is N-(2,2-diethoxyethyl)-3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide is CCOC(CNC(=O)CCc1ccc2n1[B-](F)(F)[N+]1=C(c3ccc[nH]3)C=CC1=C2)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide?
The InChIKey is QHEXYRBSLFREKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BF2N4O3/c1-3-31-22(32-4-2)15-27-21(30)12-10-16-7-8-17-14-18-9-11-20(19-6-5-13-26-19)29(18)23(24,25)28(16)17/h5-9,11,13-14,22,26H,3-4,10,12,15H2,1-2H3,(H,27,30).
What are the key properties of N-(2,2-diethoxyethyl)-3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide?
N-(2,2-diethoxyethyl)-3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide has a molecular weight of 444.29 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-3-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide is sourced from PubChem (CID 73357713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).