4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide

C16H14FN3O3 — CID 133240191

IUPAC4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
SMILESNNC(=O)C1CN(C(=O)c2ccc(F)cc2)c2ccccc2O1
InChIInChI=1S/C16H14FN3O3/c17-11-7-5-10(6-8-11)16(22)20-9-14(15(21)19-18)23-13-4-2-1-3-12(13)20/h1-8,14H,9,18H2,(H,19,21)
InChIKeyXRYYAQFHTRJYQA-UHFFFAOYSA-N
MW315.30 g/mol
LogP1.22
Rot. Bonds2

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

4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide (PubChem CID 133240191) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
PubChem CID133240191
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
SMILESNNC(=O)C1CN(C(=O)c2ccc(F)cc2)c2ccccc2O1
InChIInChI=1S/C16H14FN3O3/c17-11-7-5-10(6-8-11)16(22)20-9-14(15(21)19-18)23-13-4-2-1-3-12(13)20/h1-8,14H,9,18H2,(H,19,21)
InChIKeyXRYYAQFHTRJYQA-UHFFFAOYSA-N
XLogP1.22
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 51.22
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'}

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Related Compounds

(2R)-4-benzoyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 100595292
N-benzyl-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133239456
(2R)-4-(4-fluorobenzoyl)-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9101326
4-[4-(4-fluorophenoxy)benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24517999
[4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 17464763
(2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946622
(2R)-4-(4-tert-butylbenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945213
(2S)-4-(2,4-dichlorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 100595473
(2S)-4-(2-phenylacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 100595132
(2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946146
4-(2-phenoxyacetyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 133185734
(2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946371

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
The IUPAC name of 4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide (CID 133240191) is 4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide.
What is the SMILES notation for 4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
The canonical SMILES for 4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide is NNC(=O)C1CN(C(=O)c2ccc(F)cc2)c2ccccc2O1.
What is the InChIKey of 4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
The InChIKey is XRYYAQFHTRJYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3/c17-11-7-5-10(6-8-11)16(22)20-9-14(15(21)19-18)23-13-4-2-1-3-12(13)20/h1-8,14H,9,18H2,(H,19,21).
What are the key properties of 4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide?
4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide has a molecular weight of 315.30 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide is sourced from PubChem (CID 133240191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).