(1R,2R,4S)-2-benzyl-N-[3-(4-fluoroanilino)-3-oxopropyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

C23H26FN3O2 — CID 146042879

IUPAC(1R,2R,4S)-2-benzyl-N-[3-(4-fluoroanilino)-3-oxopropyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(CCNC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2)Nc1ccc(F)cc1
InChIInChI=1S/C23H26FN3O2/c24-17-6-8-18(9-7-17)27-21(28)12-13-25-22(29)23(14-16-4-2-1-3-5-16)15-19-10-11-20(23)26-19/h1-9,19-20,26H,10-15H2,(H,25,29)(H,27,28)/t19-,20+,23+/m0/s1
InChIKeyWJGPZDLYCSKAJZ-MIZPHKNDSA-N
MW395.48 g/mol
LogP3.02
Rot. Bonds7

About (1R,2R,4S)-2-benzyl-N-[3-(4-fluoroanilino)-3-oxopropyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4S)-2-benzyl-N-[3-(4-fluoroanilino)-3-oxopropyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 146042879) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is (1R,2R,4S)-2-benzyl-N-[3-(4-fluoroanilino)-3-oxopropyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-2-benzyl-N-[3-(4-fluoroanilino)-3-oxopropyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID146042879
Molecular FormulaC23H26FN3O2
Molecular Weight395.48 g/mol
Exact Mass395.20
IUPAC Name(1R,2R,4S)-2-benzyl-N-[3-(4-fluoroanilino)-3-oxopropyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(CCNC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2)Nc1ccc(F)cc1
InChIInChI=1S/C23H26FN3O2/c24-17-6-8-18(9-7-17)27-21(28)12-13-25-22(29)23(14-16-4-2-1-3-5-16)15-19-10-11-20(23)26-19/h1-9,19-20,26H,10-15H2,(H,25,29)(H,27,28)/t19-,20+,23+/m0/s1
InChIKeyWJGPZDLYCSKAJZ-MIZPHKNDSA-N
XLogP3.02
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(ethylamino)-N-(4-fluorophenyl)propanamide
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CID 119785804

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-benzyl-N-[3-(4-fluoroanilino)-3-oxopropyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4S)-2-benzyl-N-[3-(4-fluoroanilino)-3-oxopropyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 146042879) is (1R,2R,4S)-2-benzyl-N-[3-(4-fluoroanilino)-3-oxopropyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-2-benzyl-N-[3-(4-fluoroanilino)-3-oxopropyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-2-benzyl-N-[3-(4-fluoroanilino)-3-oxopropyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is O=C(CCNC(=O)[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2)Nc1ccc(F)cc1.
What is the InChIKey of (1R,2R,4S)-2-benzyl-N-[3-(4-fluoroanilino)-3-oxopropyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is WJGPZDLYCSKAJZ-MIZPHKNDSA-N. The full InChI is InChI=1S/C23H26FN3O2/c24-17-6-8-18(9-7-17)27-21(28)12-13-25-22(29)23(14-16-4-2-1-3-5-16)15-19-10-11-20(23)26-19/h1-9,19-20,26H,10-15H2,(H,25,29)(H,27,28)/t19-,20+,23+/m0/s1.
What are the key properties of (1R,2R,4S)-2-benzyl-N-[3-(4-fluoroanilino)-3-oxopropyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4S)-2-benzyl-N-[3-(4-fluoroanilino)-3-oxopropyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-benzyl-N-[3-(4-fluoroanilino)-3-oxopropyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 146042879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).