[[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid

C22H29BrFN5O4 — CID 151239056

IUPAC[[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid
SMILESCOC([C@@H](NNC(=O)O)[C@@H](C)OC)N1C(c2ncc(-c3ccc(Br)cc3F)[nH]2)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C22H29BrFN5O4/c1-11(32-2)18(27-28-22(30)31)21(33-3)29-14-6-4-12(8-14)19(29)20-25-10-17(26-20)15-7-5-13(23)9-16(15)24/h5,7,9-12,14,18-19,21,27-28H,4,6,8H2,1-3H3,(H,25,26)(H,30,31)/t11-,12+,14-,18+,19?,21?/m1/s1
InChIKeyNPXKCUIMDQONQE-YWHDGOLGSA-N
MW526.41 g/mol
LogP3.65
Rot. Bonds9

About [[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid

[[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid (PubChem CID 151239056) has the molecular formula C22H29BrFN5O4 and a molecular weight of 526.41 g/mol. Its IUPAC name is [[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid.

Molecular Properties

Compound Name[[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid
PubChem CID151239056
Molecular FormulaC22H29BrFN5O4
Molecular Weight526.41 g/mol
Exact Mass525.14
IUPAC Name[[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid
SMILESCOC([C@@H](NNC(=O)O)[C@@H](C)OC)N1C(c2ncc(-c3ccc(Br)cc3F)[nH]2)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C22H29BrFN5O4/c1-11(32-2)18(27-28-22(30)31)21(33-3)29-14-6-4-12(8-14)19(29)20-25-10-17(26-20)15-7-5-13(23)9-16(15)24/h5,7,9-12,14,18-19,21,27-28H,4,6,8H2,1-3H3,(H,25,26)(H,30,31)/t11-,12+,14-,18+,19?,21?/m1/s1
InChIKeyNPXKCUIMDQONQE-YWHDGOLGSA-N
XLogP3.65
TPSA111.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.41
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid?
The IUPAC name of [[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid (CID 151239056) is [[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid.
What is the SMILES notation for [[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid?
The canonical SMILES for [[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid is COC([C@@H](NNC(=O)O)[C@@H](C)OC)N1C(c2ncc(-c3ccc(Br)cc3F)[nH]2)[C@H]2CC[C@@H]1C2.
What is the InChIKey of [[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid?
The InChIKey is NPXKCUIMDQONQE-YWHDGOLGSA-N. The full InChI is InChI=1S/C22H29BrFN5O4/c1-11(32-2)18(27-28-22(30)31)21(33-3)29-14-6-4-12(8-14)19(29)20-25-10-17(26-20)15-7-5-13(23)9-16(15)24/h5,7,9-12,14,18-19,21,27-28H,4,6,8H2,1-3H3,(H,25,26)(H,30,31)/t11-,12+,14-,18+,19?,21?/m1/s1.
What are the key properties of [[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid?
[[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid has a molecular weight of 526.41 g/mol, XLogP of 3.65, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3R)-1-[(1R,4S)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-1,3-dimethoxybutan-2-yl]amino]carbamic acid is sourced from PubChem (CID 151239056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).