6-[[[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]amino]methyl]-4H-1,4-benzoxazin-3-one

C18H22N4O3 — CID 146113143

IUPAC6-[[[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CN[C@@H]3CC(Cn4cccn4)C[C@H]3O)cc2N1
InChIInChI=1S/C18H22N4O3/c23-16-8-13(10-22-5-1-4-20-22)7-14(16)19-9-12-2-3-17-15(6-12)21-18(24)11-25-17/h1-6,13-14,16,19,23H,7-11H2,(H,21,24)/t13?,14-,16-/m1/s1
InChIKeyJTKOLDHFXFEALZ-IGLHTZBQSA-N
MW342.40 g/mol
LogP1.14
Rot. Bonds5

About 6-[[[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]amino]methyl]-4H-1,4-benzoxazin-3-one

6-[[[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]amino]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 146113143) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 6-[[[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]amino]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]amino]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID146113143
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name6-[[[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]amino]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CN[C@@H]3CC(Cn4cccn4)C[C@H]3O)cc2N1
InChIInChI=1S/C18H22N4O3/c23-16-8-13(10-22-5-1-4-20-22)7-14(16)19-9-12-2-3-17-15(6-12)21-18(24)11-25-17/h1-6,13-14,16,19,23H,7-11H2,(H,21,24)/t13?,14-,16-/m1/s1
InChIKeyJTKOLDHFXFEALZ-IGLHTZBQSA-N
XLogP1.14
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[[[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]amino]methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075842
6-[(cyclohexylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 66716661
trans-(1R,2R)-2-[(4-fluoro-1H-indol-2-yl)methylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol
CID 146153809
6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95330074
6-[[(2-oxopiperidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075541
trans-(1R,2R)-2-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethylamino)-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol
CID 166285957
trans-(1R,2R)-2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol
CID 166285880
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2-pyridin-4-ylacetamide
CID 59802771
trans-(1R,2R)-2-[[(E)-2-methyl-3-phenylprop-2-enyl]amino]-4-(pyrazol-1-ylmethyl)cyclopentan-1-ol
CID 166285878
N-ethyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]acetamide
CID 103075401
6-[[(1-cyclopropylpyrrolidin-3-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075521

Frequently Asked Questions

What is the IUPAC name of 6-[[[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]amino]methyl]-4H-1,4-benzoxazin-3-one (CID 146113143) is 6-[[[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]amino]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]amino]methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CN[C@@H]3CC(Cn4cccn4)C[C@H]3O)cc2N1.
What is the InChIKey of 6-[[[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JTKOLDHFXFEALZ-IGLHTZBQSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-16-8-13(10-22-5-1-4-20-22)7-14(16)19-9-12-2-3-17-15(6-12)21-18(24)11-25-17/h1-6,13-14,16,19,23H,7-11H2,(H,21,24)/t13?,14-,16-/m1/s1.
What are the key properties of 6-[[[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]amino]methyl]-4H-1,4-benzoxazin-3-one?
6-[[[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]amino]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 342.40 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(1R,2R)-2-hydroxy-4-(pyrazol-1-ylmethyl)cyclopentyl]amino]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 146113143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).