1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone

C24H25N3O3 — CID 135110096

IUPAC1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1)N1CCOc2ccccc21
InChIInChI=1S/C24H25N3O3/c28-22-15-26(16-24(29)27-11-12-30-23-8-4-3-7-21(23)27)14-18(22)13-17-9-10-25-20-6-2-1-5-19(17)20/h1-10,18,22,28H,11-16H2/t18-,22-/m1/s1
InChIKeySDVQTBBDAWQHPH-XMSQKQJNSA-N
MW403.48 g/mol
LogP2.50
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 135110096) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID135110096
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1)N1CCOc2ccccc21
InChIInChI=1S/C24H25N3O3/c28-22-15-26(16-24(29)27-11-12-30-23-8-4-3-7-21(23)27)14-18(22)13-17-9-10-25-20-6-2-1-5-19(17)20/h1-10,18,22,28H,11-16H2/t18-,22-/m1/s1
InChIKeySDVQTBBDAWQHPH-XMSQKQJNSA-N
XLogP2.50
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
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-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone (CID 135110096) is 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone is O=C(CN1C[C@@H](Cc2ccnc3ccccc23)[C@H](O)C1)N1CCOc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is SDVQTBBDAWQHPH-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H25N3O3/c28-22-15-26(16-24(29)27-11-12-30-23-8-4-3-7-21(23)27)14-18(22)13-17-9-10-25-20-6-2-1-5-19(17)20/h1-10,18,22,28H,11-16H2/t18-,22-/m1/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone?
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 403.48 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 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-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 135110096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).