4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one

C15H12ClFN2O2 — CID 64768477

IUPAC4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one
SMILESNc1ccc(CN2C(=O)COc3ccc(Cl)cc32)c(F)c1
InChIInChI=1S/C15H12ClFN2O2/c16-10-2-4-14-13(5-10)19(15(20)8-21-14)7-9-1-3-11(18)6-12(9)17/h1-6H,7-8,18H2
InChIKeyHPZLBSYPUSKCBN-UHFFFAOYSA-N
MW306.72 g/mol
LogP2.99
Rot. Bonds2

About 4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one

4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one (PubChem CID 64768477) has the molecular formula C15H12ClFN2O2 and a molecular weight of 306.72 g/mol. Its IUPAC name is 4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one
PubChem CID64768477
Molecular FormulaC15H12ClFN2O2
Molecular Weight306.72 g/mol
Exact Mass306.06
IUPAC Name4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one
SMILESNc1ccc(CN2C(=O)COc3ccc(Cl)cc32)c(F)c1
InChIInChI=1S/C15H12ClFN2O2/c16-10-2-4-14-13(5-10)19(15(20)8-21-14)7-9-1-3-11(18)6-12(9)17/h1-6H,7-8,18H2
InChIKeyHPZLBSYPUSKCBN-UHFFFAOYSA-N
XLogP2.99
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-[(2,4-difluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 62197648
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 43479506
6-chloro-4-(naphthalen-1-ylmethyl)-1,4-benzoxazin-3-one
CID 23411070
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931
6-amino-4-[(2,5-dimethylphenyl)methyl]-1,4-benzoxazin-3-one
CID 61482029
3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid
CID 63640203
4-[(2-chloro-3-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 115984688
2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 43479505
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
1-[(4-amino-2-fluorophenyl)methyl]-3,4-dihydroquinolin-2-one
CID 64769062
4-[2-(4-aminopyrazol-1-yl)ethyl]-6-chloro-1,4-benzoxazin-3-one
CID 62138640

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one (CID 64768477) is 4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one is Nc1ccc(CN2C(=O)COc3ccc(Cl)cc32)c(F)c1.
What is the InChIKey of 4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one?
The InChIKey is HPZLBSYPUSKCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O2/c16-10-2-4-14-13(5-10)19(15(20)8-21-14)7-9-1-3-11(18)6-12(9)17/h1-6H,7-8,18H2.
What are the key properties of 4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one?
4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one has a molecular weight of 306.72 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-fluorophenyl)methyl]-6-chloro-1,4-benzoxazin-3-one is sourced from PubChem (CID 64768477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).