1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one

C18H26N2O2 — CID 129392948

IUPAC1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one
SMILESCc1ccc2c(c1)O[C@@H](C)CN2C(=O)CCC1CCNCC1
InChIInChI=1S/C18H26N2O2/c1-13-3-5-16-17(11-13)22-14(2)12-20(16)18(21)6-4-15-7-9-19-10-8-15/h3,5,11,14-15,19H,4,6-10,12H2,1-2H3/t14-/m0/s1
InChIKeyXPXICPJNLOYQRP-AWEZNQCLSA-N
MW302.42 g/mol
LogP2.89
Rot. Bonds3

About 1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one

1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one (PubChem CID 129392948) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one
PubChem CID129392948
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one
SMILESCc1ccc2c(c1)O[C@@H](C)CN2C(=O)CCC1CCNCC1
InChIInChI=1S/C18H26N2O2/c1-13-3-5-16-17(11-13)22-14(2)12-20(16)18(21)6-4-15-7-9-19-10-8-15/h3,5,11,14-15,19H,4,6-10,12H2,1-2H3/t14-/m0/s1
InChIKeyXPXICPJNLOYQRP-AWEZNQCLSA-N
XLogP2.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one with MolForge

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Related Compounds

2-(cyclopropylmethylamino)-1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 119789031
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;hydrochloride
CID 119789032
[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-piperidin-3-yl]methanone
CID 124595642
(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119789022
1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea
CID 124514303
1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 71979716
(3-aminocyclopentyl)-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 119789024
1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one
CID 95051833
(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-piperidin-4-ylmethanone
CID 82274959
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride
CID 120793633
1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119789034
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 124610229

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one?
The IUPAC name of 1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one (CID 129392948) is 1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one?
The canonical SMILES for 1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one is Cc1ccc2c(c1)O[C@@H](C)CN2C(=O)CCC1CCNCC1.
What is the InChIKey of 1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one?
The InChIKey is XPXICPJNLOYQRP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13-3-5-16-17(11-13)22-14(2)12-20(16)18(21)6-4-15-7-9-19-10-8-15/h3,5,11,14-15,19H,4,6-10,12H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one?
1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one has a molecular weight of 302.42 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one is sourced from PubChem (CID 129392948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).