1-[(3S)-3-[(4-quinolin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidin-1-yl]propan-1-one

C24H25N3O3 — CID 71617702

IUPAC1-[(3S)-3-[(4-quinolin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ccc3c(c2)N(c2cnc4ccccc4c2)CCO3)C1
InChIInChI=1S/C24H25N3O3/c1-2-24(28)26-10-9-20(16-26)30-19-7-8-23-22(14-19)27(11-12-29-23)18-13-17-5-3-4-6-21(17)25-15-18/h3-8,13-15,20H,2,9-12,16H2,1H3/t20-/m0/s1
InChIKeyWPHOKVONPGXTNN-FQEVSTJZSA-N
MW403.48 g/mol
LogP4.16
Rot. Bonds4

About 1-[(3S)-3-[(4-quinolin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[(4-quinolin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidin-1-yl]propan-1-one (PubChem CID 71617702) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-[(3S)-3-[(4-quinolin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(4-quinolin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidin-1-yl]propan-1-one
PubChem CID71617702
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name1-[(3S)-3-[(4-quinolin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ccc3c(c2)N(c2cnc4ccccc4c2)CCO3)C1
InChIInChI=1S/C24H25N3O3/c1-2-24(28)26-10-9-20(16-26)30-19-7-8-23-22(14-19)27(11-12-29-23)18-13-17-5-3-4-6-21(17)25-15-18/h3-8,13-15,20H,2,9-12,16H2,1H3/t20-/m0/s1
InChIKeyWPHOKVONPGXTNN-FQEVSTJZSA-N
XLogP4.16
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(4-quinolin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[(4-quinolin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidin-1-yl]propan-1-one (CID 71617702) is 1-[(3S)-3-[(4-quinolin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[(4-quinolin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[(4-quinolin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Oc2ccc3c(c2)N(c2cnc4ccccc4c2)CCO3)C1.
What is the InChIKey of 1-[(3S)-3-[(4-quinolin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidin-1-yl]propan-1-one?
The InChIKey is WPHOKVONPGXTNN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-2-24(28)26-10-9-20(16-26)30-19-7-8-23-22(14-19)27(11-12-29-23)18-13-17-5-3-4-6-21(17)25-15-18/h3-8,13-15,20H,2,9-12,16H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(3S)-3-[(4-quinolin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[(4-quinolin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidin-1-yl]propan-1-one has a molecular weight of 403.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(4-quinolin-3-yl-2,3-dihydro-1,4-benzoxazin-6-yl)oxy]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 71617702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).