N-(3-fluoro-4-methylphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propanamide

C18H26FN3O — CID 91833957

IUPACN-(3-fluoro-4-methylphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propanamide
SMILESCc1ccc(NC(=O)CCN2CC[C@@H]3CC[C@H](C2)N3C)cc1F
InChIInChI=1S/C18H26FN3O/c1-13-3-4-14(11-17(13)19)20-18(23)8-10-22-9-7-15-5-6-16(12-22)21(15)2/h3-4,11,15-16H,5-10,12H2,1-2H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyXTQFGKJWXFXWGB-JKSUJKDBSA-N
MW319.42 g/mol
LogP2.63
Rot. Bonds4

About N-(3-fluoro-4-methylphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propanamide

N-(3-fluoro-4-methylphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propanamide (PubChem CID 91833957) has the molecular formula C18H26FN3O and a molecular weight of 319.42 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propanamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propanamide
PubChem CID91833957
Molecular FormulaC18H26FN3O
Molecular Weight319.42 g/mol
Exact Mass319.21
IUPAC NameN-(3-fluoro-4-methylphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propanamide
SMILESCc1ccc(NC(=O)CCN2CC[C@@H]3CC[C@H](C2)N3C)cc1F
InChIInChI=1S/C18H26FN3O/c1-13-3-4-14(11-17(13)19)20-18(23)8-10-22-9-7-15-5-6-16(12-22)21(15)2/h3-4,11,15-16H,5-10,12H2,1-2H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyXTQFGKJWXFXWGB-JKSUJKDBSA-N
XLogP2.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propanamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propanamide (CID 91833957) is N-(3-fluoro-4-methylphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propanamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propanamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propanamide is Cc1ccc(NC(=O)CCN2CC[C@@H]3CC[C@H](C2)N3C)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propanamide?
The InChIKey is XTQFGKJWXFXWGB-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26FN3O/c1-13-3-4-14(11-17(13)19)20-18(23)8-10-22-9-7-15-5-6-16(12-22)21(15)2/h3-4,11,15-16H,5-10,12H2,1-2H3,(H,20,23)/t15-,16+/m0/s1.
What are the key properties of N-(3-fluoro-4-methylphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propanamide?
N-(3-fluoro-4-methylphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propanamide has a molecular weight of 319.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]propanamide is sourced from PubChem (CID 91833957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).