(2S)-4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H24N2O5 — CID 8945575

IUPAC(2S)-4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)COc2cccc3c2OC(C)(C)C3)c2ccccc2O1
InChIInChI=1S/C22H24N2O5/c1-22(2)11-14-7-6-10-17(20(14)29-22)27-13-19(25)24-12-18(21(26)23-3)28-16-9-5-4-8-15(16)24/h4-10,18H,11-13H2,1-3H3,(H,23,26)/t18-/m0/s1
InChIKeyFAHUNOPTFFVJAM-SFHVURJKSA-N
MW396.44 g/mol
LogP2.32
Rot. Bonds4

About (2S)-4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8945575) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (2S)-4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8945575
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(2S)-4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)COc2cccc3c2OC(C)(C)C3)c2ccccc2O1
InChIInChI=1S/C22H24N2O5/c1-22(2)11-14-7-6-10-17(20(14)29-22)27-13-19(25)24-12-18(21(26)23-3)28-16-9-5-4-8-15(16)24/h4-10,18H,11-13H2,1-3H3,(H,23,26)/t18-/m0/s1
InChIKeyFAHUNOPTFFVJAM-SFHVURJKSA-N
XLogP2.32
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 55468396
(2S)-N-methyl-4-(2-naphthalen-1-yloxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 26711422
4-[2-(2-ethoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46616532
(2S)-4-[2-(2,6-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946128
(2R)-4-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946308
(2S)-4-[2-(2,4-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 37009551
(2R)-4-[2-(2,5-dimethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 37009346
(2R)-4-[2-(2-chloro-5-methylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945811
4-[2-(3-chlorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46570720
(2R)-4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42235789
(2S)-4-[2-(3-ethylphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945798
N-methyl-4-[2-(4-nitrophenoxy)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51232901

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8945575) is (2S)-4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)COc2cccc3c2OC(C)(C)C3)c2ccccc2O1.
What is the InChIKey of (2S)-4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is FAHUNOPTFFVJAM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-22(2)11-14-7-6-10-17(20(14)29-22)27-13-19(25)24-12-18(21(26)23-3)28-16-9-5-4-8-15(16)24/h4-10,18H,11-13H2,1-3H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (2S)-4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8945575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).