N-[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-1-carboxamide

C17H21BrFN3O2 — CID 123517868

IUPACN-[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-1-carboxamide
SMILESNC(=O)C(Cc1ccc(Br)cc1F)NC(=O)C12CCC(CC1)CN2
InChIInChI=1S/C17H21BrFN3O2/c18-12-2-1-11(13(19)8-12)7-14(15(20)23)22-16(24)17-5-3-10(4-6-17)9-21-17/h1-2,8,10,14,21H,3-7,9H2,(H2,20,23)(H,22,24)
InChIKeyMKOCVYVJXZJHKD-UHFFFAOYSA-N
MW398.28 g/mol
LogP1.63
Rot. Bonds5

About N-[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-1-carboxamide

N-[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-1-carboxamide (PubChem CID 123517868) has the molecular formula C17H21BrFN3O2 and a molecular weight of 398.28 g/mol. Its IUPAC name is N-[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-1-carboxamide
PubChem CID123517868
Molecular FormulaC17H21BrFN3O2
Molecular Weight398.28 g/mol
Exact Mass397.08
IUPAC NameN-[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-1-carboxamide
SMILESNC(=O)C(Cc1ccc(Br)cc1F)NC(=O)C12CCC(CC1)CN2
InChIInChI=1S/C17H21BrFN3O2/c18-12-2-1-11(13(19)8-12)7-14(15(20)23)22-16(24)17-5-3-10(4-6-17)9-21-17/h1-2,8,10,14,21H,3-7,9H2,(H2,20,23)(H,22,24)
InChIKeyMKOCVYVJXZJHKD-UHFFFAOYSA-N
XLogP1.63
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of N-[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-1-carboxamide (CID 123517868) is N-[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for N-[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for N-[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-1-carboxamide is NC(=O)C(Cc1ccc(Br)cc1F)NC(=O)C12CCC(CC1)CN2.
What is the InChIKey of N-[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is MKOCVYVJXZJHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrFN3O2/c18-12-2-1-11(13(19)8-12)7-14(15(20)23)22-16(24)17-5-3-10(4-6-17)9-21-17/h1-2,8,10,14,21H,3-7,9H2,(H2,20,23)(H,22,24).
What are the key properties of N-[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-1-carboxamide?
N-[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 398.28 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-bromo-2-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 123517868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).