N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

C20H19N3O5 — CID 118599779

IUPACN-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCNC(=O)C[C@H]1COc2ccccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H19N3O5/c1-21-18(24)9-13-10-27-17-5-3-2-4-15(17)23(13)20(26)12-6-7-16-14(8-12)22-19(25)11-28-16/h2-8,13H,9-11H2,1H3,(H,21,24)(H,22,25)/t13-/m0/s1
InChIKeyGNKWYKHEEWCEKY-ZDUSSCGKSA-N
MW381.39 g/mol
LogP1.56
Rot. Bonds3

About N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide

N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (PubChem CID 118599779) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
PubChem CID118599779
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC NameN-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
SMILESCNC(=O)C[C@H]1COc2ccccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H19N3O5/c1-21-18(24)9-13-10-27-17-5-3-2-4-15(17)23(13)20(26)12-6-7-16-14(8-12)22-19(25)11-28-16/h2-8,13H,9-11H2,1H3,(H,21,24)(H,22,25)/t13-/m0/s1
InChIKeyGNKWYKHEEWCEKY-ZDUSSCGKSA-N
XLogP1.56
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The IUPAC name of N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide (CID 118599779) is N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide.
What is the SMILES notation for N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The canonical SMILES for N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is CNC(=O)C[C@H]1COc2ccccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
The InChIKey is GNKWYKHEEWCEKY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-21-18(24)9-13-10-27-17-5-3-2-4-15(17)23(13)20(26)12-6-7-16-14(8-12)22-19(25)11-28-16/h2-8,13H,9-11H2,1H3,(H,21,24)(H,22,25)/t13-/m0/s1.
What are the key properties of N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide?
N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide has a molecular weight of 381.39 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3S)-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide is sourced from PubChem (CID 118599779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).