N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C18H20FN3O3 — CID 95590862

IUPACN-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESNC(=O)[C@@H](CNC(=O)c1noc2c1CCCC2)Cc1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3/c19-13-7-5-11(6-8-13)9-12(17(20)23)10-21-18(24)16-14-3-1-2-4-15(14)25-22-16/h5-8,12H,1-4,9-10H2,(H2,20,23)(H,21,24)/t12-/m1/s1
InChIKeyWQJCGNBWXJQEFV-GFCCVEGCSA-N
MW345.37 g/mol
LogP1.77
Rot. Bonds6

About N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 95590862) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID95590862
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC NameN-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESNC(=O)[C@@H](CNC(=O)c1noc2c1CCCC2)Cc1ccc(F)cc1
InChIInChI=1S/C18H20FN3O3/c19-13-7-5-11(6-8-13)9-12(17(20)23)10-21-18(24)16-14-3-1-2-4-15(14)25-22-16/h5-8,12H,1-4,9-10H2,(H2,20,23)(H,21,24)/t12-/m1/s1
InChIKeyWQJCGNBWXJQEFV-GFCCVEGCSA-N
XLogP1.77
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093781
N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 52918271
N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-4-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 54586192
N-cyclopentyl-5-(4-fluorophenyl)isoxazole-3-carboxamide
CID 17252686
N-[3-(4-morpholinyl)propyl]-5-phenyl-3-isoxazolecarboxamide
CID 2217157
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-4H,5H,6H,7H-pyrido[3,4-c][1,2]oxazol-6-yl]butan-1-one
CID 23645936
N-{(2S)-1-({(2S)-1-[(2,4-difluorobenzyl)amino]-1-oxopropan-2-yl}amino)-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl}-5-methyl-1,2-oxazole-3-carboxamide (non-preferred name)
CID 139209092
N-(3-(2-hydroxynicotinamido)propyl)-5-phenylisoxazole-3-carboxamide
CID 60167648
N-cyclopentyl-5-phenyl-1,2-oxazole-3-carboxamide
CID 1093736
N-cyclohexyl-5-(4-methylphenyl)-3-isoxazolecarboxamide
CID 1093785
6-allyl-3-methyl-4-phenylisoxazolo[3,4-d]pyridazin-7(6H)-one
CID 1487437
N-cyclohexyl-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
CID 3158158

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 95590862) is N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is NC(=O)[C@@H](CNC(=O)c1noc2c1CCCC2)Cc1ccc(F)cc1.
What is the InChIKey of N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is WQJCGNBWXJQEFV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H20FN3O3/c19-13-7-5-11(6-8-13)9-12(17(20)23)10-21-18(24)16-14-3-1-2-4-15(14)25-22-16/h5-8,12H,1-4,9-10H2,(H2,20,23)(H,21,24)/t12-/m1/s1.
What are the key properties of N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 345.37 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 95590862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).