(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone

C14H17NO3 — CID 71987117

IUPAC(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone
SMILESCC1COc2ccccc2N1C(=O)C1CCOC1
InChIInChI=1S/C14H17NO3/c1-10-8-18-13-5-3-2-4-12(13)15(10)14(16)11-6-7-17-9-11/h2-5,10-11H,6-9H2,1H3
InChIKeyDZQLZYCNHAEUFH-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.84
Rot. Bonds1

About (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone

(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone (PubChem CID 71987117) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone
PubChem CID71987117
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone
SMILESCC1COc2ccccc2N1C(=O)C1CCOC1
InChIInChI=1S/C14H17NO3/c1-10-8-18-13-5-3-2-4-12(13)15(10)14(16)11-6-7-17-9-11/h2-5,10-11H,6-9H2,1H3
InChIKeyDZQLZYCNHAEUFH-UHFFFAOYSA-N
XLogP1.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 152767426
(3R)-3-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 97318937
(3S)-3-[(3R)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 97318935
(3R)-3-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-3,4-dihydroisochromen-1-one
CID 97318938
(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-(oxolan-3-yl)methanone
CID 75921285
(2,6-dimethyl-3-pyridinyl)-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 71987114
2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone
CID 65351166
1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-methylphenyl)ethanone
CID 95898964
(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(3-methyl-4-morpholin-4-ylphenyl)methanone
CID 138039161
1-[(3S)-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-4-methylsulfanylbutan-1-one
CID 96519804
2-[2-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110729541
[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 99830247

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone?
The IUPAC name of (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone (CID 71987117) is (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone.
What is the SMILES notation for (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone?
The canonical SMILES for (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone is CC1COc2ccccc2N1C(=O)C1CCOC1.
What is the InChIKey of (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone?
The InChIKey is DZQLZYCNHAEUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-8-18-13-5-3-2-4-12(13)15(10)14(16)11-6-7-17-9-11/h2-5,10-11H,6-9H2,1H3.
What are the key properties of (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone?
(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone has a molecular weight of 247.29 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-3-yl)methanone is sourced from PubChem (CID 71987117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).