(2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide

C17H17N3O3 — CID 100595132

IUPAC(2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
SMILESNNC(=O)[C@@H]1CN(C(=O)Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C17H17N3O3/c18-19-17(22)15-11-20(13-8-4-5-9-14(13)23-15)16(21)10-12-6-2-1-3-7-12/h1-9,15H,10-11,18H2,(H,19,22)/t15-/m0/s1
InChIKeyPQDCVTUYXXGOTO-HNNXBMFYSA-N
MW311.34 g/mol
LogP1.01
Rot. Bonds3

About (2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide

(2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide (PubChem CID 100595132) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide.

Molecular Properties

Compound Name(2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
PubChem CID100595132
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
SMILESNNC(=O)[C@@H]1CN(C(=O)Cc2ccccc2)c2ccccc2O1
InChIInChI=1S/C17H17N3O3/c18-19-17(22)15-11-20(13-8-4-5-9-14(13)23-15)16(21)10-12-6-2-1-3-7-12/h1-9,15H,10-11,18H2,(H,19,22)/t15-/m0/s1
InChIKeyPQDCVTUYXXGOTO-HNNXBMFYSA-N
XLogP1.01
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 133185734
(2R)-4-benzoyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 100595292
4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 133240191
(2R)-4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 40986506
N-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239444
(2S)-4-[2-(2-chlorophenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945799
(2S)-4-[2-(3,4-dimethoxyphenyl)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945313
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
(2S)-N-methyl-4-[2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947183
ethyl 4-[(2R)-2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-4-oxobutanoate
CID 8946352
(2R)-N-propyl-4-(2-thiophen-3-ylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41292868
(2R)-N-benzyl-4-[2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125061921

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
The IUPAC name of (2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide (CID 100595132) is (2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide.
What is the SMILES notation for (2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
The canonical SMILES for (2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide is NNC(=O)[C@@H]1CN(C(=O)Cc2ccccc2)c2ccccc2O1.
What is the InChIKey of (2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
The InChIKey is PQDCVTUYXXGOTO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17N3O3/c18-19-17(22)15-11-20(13-8-4-5-9-14(13)23-15)16(21)10-12-6-2-1-3-7-12/h1-9,15H,10-11,18H2,(H,19,22)/t15-/m0/s1.
What are the key properties of (2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
(2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide has a molecular weight of 311.34 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide is sourced from PubChem (CID 100595132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).