(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H20N2O4 — CID 97201636

IUPAC(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccc3c(c2)OCCO3)c2ccccc2O1
InChIInChI=1S/C19H20N2O4/c1-20-19(22)18-12-21(14-4-2-3-5-15(14)25-18)11-13-6-7-16-17(10-13)24-9-8-23-16/h2-7,10,18H,8-9,11-12H2,1H3,(H,20,22)/t18-/m0/s1
InChIKeyDTKIWHLYZOMMHU-SFHVURJKSA-N
MW340.38 g/mol
LogP1.97
Rot. Bonds3

About (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 97201636) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID97201636
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(Cc2ccc3c(c2)OCCO3)c2ccccc2O1
InChIInChI=1S/C19H20N2O4/c1-20-19(22)18-12-21(14-4-2-3-5-15(14)25-18)11-13-6-7-16-17(10-13)24-9-8-23-16/h2-7,10,18H,8-9,11-12H2,1H3,(H,20,22)/t18-/m0/s1
InChIKeyDTKIWHLYZOMMHU-SFHVURJKSA-N
XLogP1.97
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-[(3-carbamoylphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94143734
(2S)-4-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41118457
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 47011131
4-[2-(3,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17493504
N-methyl-4-[(5-pyrrolidin-1-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 146142530
(2S)-4-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 37009583
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 46670508
N-methyl-4-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46615296
4-[2-(2-ethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46615279
(2S)-4-[2-(2-methoxyphenoxy)ethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94032393
4-[2-(4-iodoanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17491922
4-[2-(3-chloroanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 17447401

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 97201636) is (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@@H]1CN(Cc2ccc3c(c2)OCCO3)c2ccccc2O1.
What is the InChIKey of (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is DTKIWHLYZOMMHU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-20-19(22)18-12-21(14-4-2-3-5-15(14)25-18)11-13-6-7-16-17(10-13)24-9-8-23-16/h2-7,10,18H,8-9,11-12H2,1H3,(H,20,22)/t18-/m0/s1.
What are the key properties of (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 340.38 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 97201636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).