3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(4,5,7-trimethyl-2,3-diaza-7-azoniabicyclo[4.2.0]octa-1,3,7-trien-8-yl)propanamide

C20H24F2N5O+ — CID 123310432

IUPAC3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(4,5,7-trimethyl-2,3-diaza-7-azoniabicyclo[4.2.0]octa-1,3,7-trien-8-yl)propanamide
SMILESCC1=NN=C2C(NC(=O)CC(N)C3CCc4cc(F)c(F)cc43)=[N+](C)C2C1C
InChIInChI=1S/C20H23F2N5O/c1-9-10(2)25-26-18-19(9)27(3)20(18)24-17(28)8-16(23)12-5-4-11-6-14(21)15(22)7-13(11)12/h6-7,9,12,16,19H,4-5,8,23H2,1-3H3/p+1
InChIKeyMDDMQKQMNKEQNV-UHFFFAOYSA-O
MW388.44 g/mol
LogP1.72
Rot. Bonds3

About 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(4,5,7-trimethyl-2,3-diaza-7-azoniabicyclo[4.2.0]octa-1,3,7-trien-8-yl)propanamide

3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(4,5,7-trimethyl-2,3-diaza-7-azoniabicyclo[4.2.0]octa-1,3,7-trien-8-yl)propanamide (PubChem CID 123310432) has the molecular formula C20H24F2N5O+ and a molecular weight of 388.44 g/mol. Its IUPAC name is 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(4,5,7-trimethyl-2,3-diaza-7-azoniabicyclo[4.2.0]octa-1,3,7-trien-8-yl)propanamide.

Molecular Properties

Compound Name3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(4,5,7-trimethyl-2,3-diaza-7-azoniabicyclo[4.2.0]octa-1,3,7-trien-8-yl)propanamide
PubChem CID123310432
Molecular FormulaC20H24F2N5O+
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Name3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(4,5,7-trimethyl-2,3-diaza-7-azoniabicyclo[4.2.0]octa-1,3,7-trien-8-yl)propanamide
SMILESCC1=NN=C2C(NC(=O)CC(N)C3CCc4cc(F)c(F)cc43)=[N+](C)C2C1C
InChIInChI=1S/C20H23F2N5O/c1-9-10(2)25-26-18-19(9)27(3)20(18)24-17(28)8-16(23)12-5-4-11-6-14(21)15(22)7-13(11)12/h6-7,9,12,16,19H,4-5,8,23H2,1-3H3/p+1
InChIKeyMDDMQKQMNKEQNV-UHFFFAOYSA-O
XLogP1.72
TPSA82.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(4,5,7-trimethyl-2,3-diaza-7-azoniabicyclo[4.2.0]octa-1,3,7-trien-8-yl)propanamide?
The IUPAC name of 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(4,5,7-trimethyl-2,3-diaza-7-azoniabicyclo[4.2.0]octa-1,3,7-trien-8-yl)propanamide (CID 123310432) is 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(4,5,7-trimethyl-2,3-diaza-7-azoniabicyclo[4.2.0]octa-1,3,7-trien-8-yl)propanamide.
What is the SMILES notation for 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(4,5,7-trimethyl-2,3-diaza-7-azoniabicyclo[4.2.0]octa-1,3,7-trien-8-yl)propanamide?
The canonical SMILES for 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(4,5,7-trimethyl-2,3-diaza-7-azoniabicyclo[4.2.0]octa-1,3,7-trien-8-yl)propanamide is CC1=NN=C2C(NC(=O)CC(N)C3CCc4cc(F)c(F)cc43)=[N+](C)C2C1C.
What is the InChIKey of 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(4,5,7-trimethyl-2,3-diaza-7-azoniabicyclo[4.2.0]octa-1,3,7-trien-8-yl)propanamide?
The InChIKey is MDDMQKQMNKEQNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23F2N5O/c1-9-10(2)25-26-18-19(9)27(3)20(18)24-17(28)8-16(23)12-5-4-11-6-14(21)15(22)7-13(11)12/h6-7,9,12,16,19H,4-5,8,23H2,1-3H3/p+1.
What are the key properties of 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(4,5,7-trimethyl-2,3-diaza-7-azoniabicyclo[4.2.0]octa-1,3,7-trien-8-yl)propanamide?
3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(4,5,7-trimethyl-2,3-diaza-7-azoniabicyclo[4.2.0]octa-1,3,7-trien-8-yl)propanamide has a molecular weight of 388.44 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)-N-(4,5,7-trimethyl-2,3-diaza-7-azoniabicyclo[4.2.0]octa-1,3,7-trien-8-yl)propanamide is sourced from PubChem (CID 123310432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).