1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone

C19H24N4O3 — CID 135090180

IUPAC1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCc1cc(C[C@@H]2CN(CC(=O)N3CCOc4ccccc43)C[C@@H]2O)n[nH]1
InChIInChI=1S/C19H24N4O3/c1-13-8-15(21-20-13)9-14-10-22(11-17(14)24)12-19(25)23-6-7-26-18-5-3-2-4-16(18)23/h2-5,8,14,17,24H,6-7,9-12H2,1H3,(H,20,21)/t14-,17+/m1/s1
InChIKeyYPNJRMVHFFHOAX-PBHICJAKSA-N
MW356.43 g/mol
LogP0.98
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 135090180) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID135090180
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCc1cc(C[C@@H]2CN(CC(=O)N3CCOc4ccccc43)C[C@@H]2O)n[nH]1
InChIInChI=1S/C19H24N4O3/c1-13-8-15(21-20-13)9-14-10-22(11-17(14)24)12-19(25)23-6-7-26-18-5-3-2-4-16(18)23/h2-5,8,14,17,24H,6-7,9-12H2,1H3,(H,20,21)/t14-,17+/m1/s1
InChIKeyYPNJRMVHFFHOAX-PBHICJAKSA-N
XLogP0.98
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone (CID 135090180) is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone is Cc1cc(C[C@@H]2CN(CC(=O)N3CCOc4ccccc43)C[C@@H]2O)n[nH]1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is YPNJRMVHFFHOAX-PBHICJAKSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-13-8-15(21-20-13)9-14-10-22(11-17(14)24)12-19(25)23-6-7-26-18-5-3-2-4-16(18)23/h2-5,8,14,17,24H,6-7,9-12H2,1H3,(H,20,21)/t14-,17+/m1/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone?
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 356.43 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 135090180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).