(3S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-7-(5-methoxy-2-oxo-1H-pyrimidin-6-yl)-7-aza-1-azoniaspiro[2.5]octane-1-carboxamide

C22H26BrFN5O3+ — CID 168958228

IUPAC(3S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-7-(5-methoxy-2-oxo-1H-pyrimidin-6-yl)-7-aza-1-azoniaspiro[2.5]octane-1-carboxamide
SMILESCOc1cnc(=O)[nH]c1N1CCC[C@]2(C1)C[N+]2(C(=O)NCc1ccc(Br)cc1F)C1CC1
InChIInChI=1S/C22H25BrFN5O3/c1-32-18-11-25-20(30)27-19(18)28-8-2-7-22(12-28)13-29(22,16-5-6-16)21(31)26-10-14-3-4-15(23)9-17(14)24/h3-4,9,11,16H,2,5-8,10,12-13H2,1H3,(H-,25,26,27,30,31)/p+1/t22-,29?/m0/s1
InChIKeyHVEYKULHOKOZQT-RBQQCVMASA-O
MW507.38 g/mol
LogP2.92
Rot. Bonds5

About (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-7-(5-methoxy-2-oxo-1H-pyrimidin-6-yl)-7-aza-1-azoniaspiro[2.5]octane-1-carboxamide

(3S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-7-(5-methoxy-2-oxo-1H-pyrimidin-6-yl)-7-aza-1-azoniaspiro[2.5]octane-1-carboxamide (PubChem CID 168958228) has the molecular formula C22H26BrFN5O3+ and a molecular weight of 507.38 g/mol. Its IUPAC name is (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-7-(5-methoxy-2-oxo-1H-pyrimidin-6-yl)-7-aza-1-azoniaspiro[2.5]octane-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-7-(5-methoxy-2-oxo-1H-pyrimidin-6-yl)-7-aza-1-azoniaspiro[2.5]octane-1-carboxamide
PubChem CID168958228
Molecular FormulaC22H26BrFN5O3+
Molecular Weight507.38 g/mol
Exact Mass506.12
IUPAC Name(3S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-7-(5-methoxy-2-oxo-1H-pyrimidin-6-yl)-7-aza-1-azoniaspiro[2.5]octane-1-carboxamide
SMILESCOc1cnc(=O)[nH]c1N1CCC[C@]2(C1)C[N+]2(C(=O)NCc1ccc(Br)cc1F)C1CC1
InChIInChI=1S/C22H25BrFN5O3/c1-32-18-11-25-20(30)27-19(18)28-8-2-7-22(12-28)13-29(22,16-5-6-16)21(31)26-10-14-3-4-15(23)9-17(14)24/h3-4,9,11,16H,2,5-8,10,12-13H2,1H3,(H-,25,26,27,30,31)/p+1/t22-,29?/m0/s1
InChIKeyHVEYKULHOKOZQT-RBQQCVMASA-O
XLogP2.92
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-7-(5-methoxy-2-oxo-1H-pyrimidin-6-yl)-7-aza-1-azoniaspiro[2.5]octane-1-carboxamide?
The IUPAC name of (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-7-(5-methoxy-2-oxo-1H-pyrimidin-6-yl)-7-aza-1-azoniaspiro[2.5]octane-1-carboxamide (CID 168958228) is (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-7-(5-methoxy-2-oxo-1H-pyrimidin-6-yl)-7-aza-1-azoniaspiro[2.5]octane-1-carboxamide.
What is the SMILES notation for (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-7-(5-methoxy-2-oxo-1H-pyrimidin-6-yl)-7-aza-1-azoniaspiro[2.5]octane-1-carboxamide?
The canonical SMILES for (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-7-(5-methoxy-2-oxo-1H-pyrimidin-6-yl)-7-aza-1-azoniaspiro[2.5]octane-1-carboxamide is COc1cnc(=O)[nH]c1N1CCC[C@]2(C1)C[N+]2(C(=O)NCc1ccc(Br)cc1F)C1CC1.
What is the InChIKey of (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-7-(5-methoxy-2-oxo-1H-pyrimidin-6-yl)-7-aza-1-azoniaspiro[2.5]octane-1-carboxamide?
The InChIKey is HVEYKULHOKOZQT-RBQQCVMASA-O. The full InChI is InChI=1S/C22H25BrFN5O3/c1-32-18-11-25-20(30)27-19(18)28-8-2-7-22(12-28)13-29(22,16-5-6-16)21(31)26-10-14-3-4-15(23)9-17(14)24/h3-4,9,11,16H,2,5-8,10,12-13H2,1H3,(H-,25,26,27,30,31)/p+1/t22-,29?/m0/s1.
What are the key properties of (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-7-(5-methoxy-2-oxo-1H-pyrimidin-6-yl)-7-aza-1-azoniaspiro[2.5]octane-1-carboxamide?
(3S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-7-(5-methoxy-2-oxo-1H-pyrimidin-6-yl)-7-aza-1-azoniaspiro[2.5]octane-1-carboxamide has a molecular weight of 507.38 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-7-(5-methoxy-2-oxo-1H-pyrimidin-6-yl)-7-aza-1-azoniaspiro[2.5]octane-1-carboxamide is sourced from PubChem (CID 168958228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).