2-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid

C17H16N2O4 — CID 164615055

IUPAC2-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid
SMILESNC(=O)C1CN(Cc2ccccc2C(=O)O)c2ccccc2O1
InChIInChI=1S/C17H16N2O4/c18-16(20)15-10-19(13-7-3-4-8-14(13)23-15)9-11-5-1-2-6-12(11)17(21)22/h1-8,15H,9-10H2,(H2,18,20)(H,21,22)
InChIKeyUHOGLIINBBNLBB-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.64
Rot. Bonds4

About 2-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid

2-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid (PubChem CID 164615055) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid
PubChem CID164615055
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name2-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid
SMILESNC(=O)C1CN(Cc2ccccc2C(=O)O)c2ccccc2O1
InChIInChI=1S/C17H16N2O4/c18-16(20)15-10-19(13-7-3-4-8-14(13)23-15)9-11-5-1-2-6-12(11)17(21)22/h1-8,15H,9-10H2,(H2,18,20)(H,21,22)
InChIKeyUHOGLIINBBNLBB-UHFFFAOYSA-N
XLogP1.64
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-Carboxypropyl)-8-[[4-(5-phenylpentoxy)benzoyl]amino]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 11307317
(S)-4-(3-carboxypropyl)-8-(4-(4-phenylbutoxy)benzamido)-3,4-dihydro-2H-benzo[b][1,4]oxazine-2-carboxylic acid
CID 11398475
methyl 4-[(Z)-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene)methyl]benzoate
CID 24762081
(111C)methyl 2-[(N-acetyl-2-phenoxyanilino)methyl]benzoate
CID 11624963
4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 2273251
2-{[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)amino]carbonyl}benzenecarboxylic acid
CID 3380263
N-(2-methoxyphenyl)-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)oxy]acetamide
CID 7385118
ethyl 3-{[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetyl]amino}benzoate
CID 20881628
2-(4-fluorophenyl)-2-oxoethyl 2-(2-oxo-3H-benzo[e]1,4-oxazin-4-yl)acetate
CID 750758
(2-{2-[4-(6-Fluoro-hexyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid
CID 9910503
{2-[2-(4-Hexyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-ethoxy]-phenyl}-acetic acid
CID 9931437
{2-[2-((R)-4-Hexyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-ethoxy]-phenyl}-acetic acid
CID 10112293

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid?
The IUPAC name of 2-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid (CID 164615055) is 2-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid is NC(=O)C1CN(Cc2ccccc2C(=O)O)c2ccccc2O1.
What is the InChIKey of 2-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid?
The InChIKey is UHOGLIINBBNLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c18-16(20)15-10-19(13-7-3-4-8-14(13)23-15)9-11-5-1-2-6-12(11)17(21)22/h1-8,15H,9-10H2,(H2,18,20)(H,21,22).
What are the key properties of 2-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid?
2-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid has a molecular weight of 312.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamoyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 164615055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).