(4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

C13H17FN2O2 — CID 62986686

IUPAC(4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(N)cc2F)CCCO1
InChIInChI=1S/C13H17FN2O2/c1-9-8-16(5-2-6-18-9)13(17)11-4-3-10(15)7-12(11)14/h3-4,7,9H,2,5-6,8,15H2,1H3
InChIKeyDJRUVXZRXFOBHM-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.66
Rot. Bonds1

About (4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone

(4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 62986686) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is (4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name(4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID62986686
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name(4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc(N)cc2F)CCCO1
InChIInChI=1S/C13H17FN2O2/c1-9-8-16(5-2-6-18-9)13(17)11-4-3-10(15)7-12(11)14/h3-4,7,9H,2,5-6,8,15H2,1H3
InChIKeyDJRUVXZRXFOBHM-UHFFFAOYSA-N
XLogP1.66
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone 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-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 119771955
(2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62972888
(5-amino-2-methoxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62987911
[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62966778
(5-amino-2-chlorophenyl)-(2-methylmorpholin-4-yl)methanone
CID 16773432
(4-amino-2-fluorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106666987
(3-fluoro-2-hydrazinylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968377
4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide
CID 124606077
(2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 80712132
(4-fluoro-3-sulfanylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 107028932
(5-chloro-2-hydrazinylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62967669
(2-amino-5-methoxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 55154457

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of (4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone (CID 62986686) is (4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for (4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for (4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is CC1CN(C(=O)c2ccc(N)cc2F)CCCO1.
What is the InChIKey of (4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is DJRUVXZRXFOBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-9-8-16(5-2-6-18-9)13(17)11-4-3-10(15)7-12(11)14/h3-4,7,9H,2,5-6,8,15H2,1H3.
What are the key properties of (4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone?
(4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 252.29 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-fluorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 62986686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).