[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride

C16H23ClN2O3 — CID 120793633

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride
SMILESCc1ccc2c(c1)OC(C)CN2C(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-10-3-5-13-15(7-10)20-11(2)9-18(13)16(19)14-6-4-12(8-17)21-14;/h3,5,7,11-12,14H,4,6,8-9,17H2,1-2H3;1H/t11?,12-,14+;/m1./s1
InChIKeyGFXWELUCFFQNNE-AGZSBWMOSA-N
MW326.82 g/mol
LogP2.04
Rot. Bonds2

About [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride (PubChem CID 120793633) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride
PubChem CID120793633
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride
SMILESCc1ccc2c(c1)OC(C)CN2C(=O)[C@@H]1CC[C@H](CN)O1.Cl
InChIInChI=1S/C16H22N2O3.ClH/c1-10-3-5-13-15(7-10)20-11(2)9-18(13)16(19)14-6-4-12(8-17)21-14;/h3,5,7,11-12,14H,4,6,8-9,17H2,1-2H3;1H/t11?,12-,14+;/m1./s1
InChIKeyGFXWELUCFFQNNE-AGZSBWMOSA-N
XLogP2.04
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 120784052
(3-aminocyclopentyl)-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 119789024
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(7-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 120793074
[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[(3R)-piperidin-3-yl]methanone
CID 124595642
2-(cyclopropylmethylamino)-1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 119789031
1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119789034
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
2-[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]-5-chloro-2,3-dihydroindol-3-yl]-N,N-dimethylacetamide;hydrochloride
CID 120794293
1-[2-[(2R)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl]-3-methylurea
CID 124514303
1-[(2S)-2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-piperidin-4-ylpropan-1-one
CID 129392948
1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(6-methyl-3-pyridinyl)ethanone
CID 71979716
(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 71863520

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride (CID 120793633) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride is Cc1ccc2c(c1)OC(C)CN2C(=O)[C@@H]1CC[C@H](CN)O1.Cl.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride?
The InChIKey is GFXWELUCFFQNNE-AGZSBWMOSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c1-10-3-5-13-15(7-10)20-11(2)9-18(13)16(19)14-6-4-12(8-17)21-14;/h3,5,7,11-12,14H,4,6,8-9,17H2,1-2H3;1H/t11?,12-,14+;/m1./s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone;hydrochloride is sourced from PubChem (CID 120793633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).