(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H13FN2O3 — CID 5400632

IUPAC(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C\c1ccccc1F)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H13FN2O3/c17-12-6-2-1-5-11(12)9-18-19-16(20)15-10-21-13-7-3-4-8-14(13)22-15/h1-9,15H,10H2,(H,19,20)/b18-9-/t15-/m0/s1
InChIKeyHVWJQXPIZDRWSY-QJVAEYLJSA-N
MW300.29 g/mol
LogP2.12
Rot. Bonds3

About (3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 5400632) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is (3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID5400632
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(N/N=C\c1ccccc1F)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H13FN2O3/c17-12-6-2-1-5-11(12)9-18-19-16(20)15-10-21-13-7-3-4-8-14(13)22-15/h1-9,15H,10H2,(H,19,20)/b18-9-/t15-/m0/s1
InChIKeyHVWJQXPIZDRWSY-QJVAEYLJSA-N
XLogP2.12
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
N-[(2,3-dichlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837147
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837163
N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135536549
(3S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136750115
(3S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757954
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42992096
(3S)-N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1040202
(3S)-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688081
(3S)-N-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135682732

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 5400632) is (3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(N/N=C\c1ccccc1F)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is HVWJQXPIZDRWSY-QJVAEYLJSA-N. The full InChI is InChI=1S/C16H13FN2O3/c17-12-6-2-1-5-11(12)9-18-19-16(20)15-10-21-13-7-3-4-8-14(13)22-15/h1-9,15H,10H2,(H,19,20)/b18-9-/t15-/m0/s1.
What are the key properties of (3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 300.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 5400632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).