7-amino-6-(3-chloro-2-fluoroanilino)-4H-1,4-benzoxazin-3-one

C14H11ClFN3O2 — CID 43479311

IUPAC7-amino-6-(3-chloro-2-fluoroanilino)-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1Nc1cccc(Cl)c1F)NC(=O)CO2
InChIInChI=1S/C14H11ClFN3O2/c15-7-2-1-3-9(14(7)16)18-10-5-11-12(4-8(10)17)21-6-13(20)19-11/h1-5,18H,6,17H2,(H,19,20)
InChIKeyJHIAOOQTDKDKNR-UHFFFAOYSA-N
MW307.71 g/mol
LogP3.14
Rot. Bonds2

About 7-amino-6-(3-chloro-2-fluoroanilino)-4H-1,4-benzoxazin-3-one

7-amino-6-(3-chloro-2-fluoroanilino)-4H-1,4-benzoxazin-3-one (PubChem CID 43479311) has the molecular formula C14H11ClFN3O2 and a molecular weight of 307.71 g/mol. Its IUPAC name is 7-amino-6-(3-chloro-2-fluoroanilino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-(3-chloro-2-fluoroanilino)-4H-1,4-benzoxazin-3-one
PubChem CID43479311
Molecular FormulaC14H11ClFN3O2
Molecular Weight307.71 g/mol
Exact Mass307.05
IUPAC Name7-amino-6-(3-chloro-2-fluoroanilino)-4H-1,4-benzoxazin-3-one
SMILESNc1cc2c(cc1Nc1cccc(Cl)c1F)NC(=O)CO2
InChIInChI=1S/C14H11ClFN3O2/c15-7-2-1-3-9(14(7)16)18-10-5-11-12(4-8(10)17)21-6-13(20)19-11/h1-5,18H,6,17H2,(H,19,20)
InChIKeyJHIAOOQTDKDKNR-UHFFFAOYSA-N
XLogP3.14
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-amino-6-(2-chloro-4-fluoroanilino)-4H-1,4-benzoxazin-3-one
CID 43479312
7-amino-6-(3-chloro-4-fluoroanilino)-4H-1,4-benzoxazin-3-one
CID 43479306
7-amino-6-(2-methoxyanilino)-4H-1,4-benzoxazin-3-one
CID 43479244
7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one
CID 43479274
7-amino-6-(4-ethylanilino)-4H-1,4-benzoxazin-3-one
CID 43479290
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 61400882
7-amino-6-(dicyclopropylmethylamino)-4H-1,4-benzoxazin-3-one
CID 61479289
6-amino-7-(2,3-difluoroanilino)-3,4-dihydro-1H-quinolin-2-one
CID 61075174
7-amino-6-(1-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43524329
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(3-chloro-2-fluoroanilino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-(3-chloro-2-fluoroanilino)-4H-1,4-benzoxazin-3-one (CID 43479311) is 7-amino-6-(3-chloro-2-fluoroanilino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-(3-chloro-2-fluoroanilino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-(3-chloro-2-fluoroanilino)-4H-1,4-benzoxazin-3-one is Nc1cc2c(cc1Nc1cccc(Cl)c1F)NC(=O)CO2.
What is the InChIKey of 7-amino-6-(3-chloro-2-fluoroanilino)-4H-1,4-benzoxazin-3-one?
The InChIKey is JHIAOOQTDKDKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O2/c15-7-2-1-3-9(14(7)16)18-10-5-11-12(4-8(10)17)21-6-13(20)19-11/h1-5,18H,6,17H2,(H,19,20).
What are the key properties of 7-amino-6-(3-chloro-2-fluoroanilino)-4H-1,4-benzoxazin-3-one?
7-amino-6-(3-chloro-2-fluoroanilino)-4H-1,4-benzoxazin-3-one has a molecular weight of 307.71 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(3-chloro-2-fluoroanilino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43479311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).