1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone

C14H18N2O2 — CID 82050767

IUPAC1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)c1ccc2c(c1)NCCO2
InChIInChI=1S/C14H18N2O2/c17-13(10-16-6-1-2-7-16)11-3-4-14-12(9-11)15-5-8-18-14/h3-4,9,15H,1-2,5-8,10H2
InChIKeyBZZYBRVEHDQRMR-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.77
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone

1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone (PubChem CID 82050767) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone
PubChem CID82050767
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)c1ccc2c(c1)NCCO2
InChIInChI=1S/C14H18N2O2/c17-13(10-16-6-1-2-7-16)11-3-4-14-12(9-11)15-5-8-18-14/h3-4,9,15H,1-2,5-8,10H2
InChIKeyBZZYBRVEHDQRMR-UHFFFAOYSA-N
XLogP1.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-oxoethyl]piperidine-4-carboxamide
CID 82261221
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-morpholin-4-ylpropan-1-one
CID 82050758
2-(diethylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82050770
4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-1-one
CID 82341394
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone
CID 82050777
2-[cyclohexyl(methyl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82260674
2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one
CID 82260692
2-[bis(prop-2-enyl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82260676
2-[6-(2-piperidin-1-ylacetyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetic acid
CID 95416706
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(prop-2-enylamino)ethanone
CID 82261181
2-[bis(2-methoxyethyl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 95415184
2-(benzylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82261178

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone (CID 82050767) is 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)c1ccc2c(c1)NCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone?
The InChIKey is BZZYBRVEHDQRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-13(10-16-6-1-2-7-16)11-3-4-14-12(9-11)15-5-8-18-14/h3-4,9,15H,1-2,5-8,10H2.
What are the key properties of 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone?
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone has a molecular weight of 246.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 82050767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).