(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

C19H21N3O3 — CID 68843374

IUPAC(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESCOc1ccc2c(c1)N(C(=O)N1CCC(c3cccnc3)C1)CCO2
InChIInChI=1S/C19H21N3O3/c1-24-16-4-5-18-17(11-16)22(9-10-25-18)19(23)21-8-6-15(13-21)14-3-2-7-20-12-14/h2-5,7,11-12,15H,6,8-10,13H2,1H3
InChIKeyPOBYLWNYSOWMHX-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.90
Rot. Bonds2

About (6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone

(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (PubChem CID 68843374) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is (6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
PubChem CID68843374
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESCOc1ccc2c(c1)N(C(=O)N1CCC(c3cccnc3)C1)CCO2
InChIInChI=1S/C19H21N3O3/c1-24-16-4-5-18-17(11-16)22(9-10-25-18)19(23)21-8-6-15(13-21)14-3-2-7-20-12-14/h2-5,7,11-12,15H,6,8-10,13H2,1H3
InChIKeyPOBYLWNYSOWMHX-UHFFFAOYSA-N
XLogP2.90
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone (CID 68843374) is (6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is COc1ccc2c(c1)N(C(=O)N1CCC(c3cccnc3)C1)CCO2.
What is the InChIKey of (6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is POBYLWNYSOWMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-24-16-4-5-18-17(11-16)22(9-10-25-18)19(23)21-8-6-15(13-21)14-3-2-7-20-12-14/h2-5,7,11-12,15H,6,8-10,13H2,1H3.
What are the key properties of (6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone?
(6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 339.39 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-pyridin-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 68843374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).