N-[5-(3-amino-5-fluorophenoxy)-3H-azepin-7-yl]cyclopropanecarboxamide

C16H16FN3O2 — CID 134408903

IUPACN-[5-(3-amino-5-fluorophenoxy)-3H-azepin-7-yl]cyclopropanecarboxamide
SMILESNc1cc(F)cc(OC2=CCC=NC(NC(=O)C3CC3)=C2)c1
InChIInChI=1S/C16H16FN3O2/c17-11-6-12(18)8-14(7-11)22-13-2-1-5-19-15(9-13)20-16(21)10-3-4-10/h2,5-10H,1,3-4,18H2,(H,20,21)
InChIKeyUVAWNZHQMSIROJ-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.51
Rot. Bonds4

About N-[5-(3-amino-5-fluorophenoxy)-3H-azepin-7-yl]cyclopropanecarboxamide

N-[5-(3-amino-5-fluorophenoxy)-3H-azepin-7-yl]cyclopropanecarboxamide (PubChem CID 134408903) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is N-[5-(3-amino-5-fluorophenoxy)-3H-azepin-7-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-(3-amino-5-fluorophenoxy)-3H-azepin-7-yl]cyclopropanecarboxamide
PubChem CID134408903
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC NameN-[5-(3-amino-5-fluorophenoxy)-3H-azepin-7-yl]cyclopropanecarboxamide
SMILESNc1cc(F)cc(OC2=CCC=NC(NC(=O)C3CC3)=C2)c1
InChIInChI=1S/C16H16FN3O2/c17-11-6-12(18)8-14(7-11)22-13-2-1-5-19-15(9-13)20-16(21)10-3-4-10/h2,5-10H,1,3-4,18H2,(H,20,21)
InChIKeyUVAWNZHQMSIROJ-UHFFFAOYSA-N
XLogP2.51
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-amino-5-fluorophenoxy)-2-pyridinyl]cyclopropanecarboxamide
CID 118231309
N-(3-amino-5-fluorophenyl)-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107333937
N-(3-amino-5-fluorophenyl)-4-tert-butylcyclohexane-1-carboxamide
CID 107333878
N-(3-fluoro-5-methylphenyl)cyclopropanecarboxamide
CID 79047928
N-[6-(5-amino-2-fluorophenoxy)pyrimidin-4-yl]cyclopropanecarboxamide
CID 118231297
N-[3-amino-5-(4-fluorophenoxy)phenyl]pyridine-4-carboxamide
CID 5213441
N-(4-amino-2,6-dibromophenyl)cyclopropanecarboxamide
CID 43549427
N-(2,6-dichloro-4-fluorophenyl)cyclopropanecarboxamide
CID 82889777
cyclopropanecarbonyl chloride;4-fluoropyridin-2-amine;N-(4-fluoro-2-pyridinyl)cyclopropanecarboxamide
CID 163889771
N-(3,5-difluorophenyl)piperidine-4-carboxamide
CID 18072624
3-(cyclopropylmethoxy)-5-fluoroaniline
CID 80751840
4-N-(3,5-dimethylphenyl)-1-N-(4-fluorophenyl)cyclohexane-1,4-dicarboxamide
CID 109150694

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-amino-5-fluorophenoxy)-3H-azepin-7-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-(3-amino-5-fluorophenoxy)-3H-azepin-7-yl]cyclopropanecarboxamide (CID 134408903) is N-[5-(3-amino-5-fluorophenoxy)-3H-azepin-7-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-(3-amino-5-fluorophenoxy)-3H-azepin-7-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-(3-amino-5-fluorophenoxy)-3H-azepin-7-yl]cyclopropanecarboxamide is Nc1cc(F)cc(OC2=CCC=NC(NC(=O)C3CC3)=C2)c1.
What is the InChIKey of N-[5-(3-amino-5-fluorophenoxy)-3H-azepin-7-yl]cyclopropanecarboxamide?
The InChIKey is UVAWNZHQMSIROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c17-11-6-12(18)8-14(7-11)22-13-2-1-5-19-15(9-13)20-16(21)10-3-4-10/h2,5-10H,1,3-4,18H2,(H,20,21).
What are the key properties of N-[5-(3-amino-5-fluorophenoxy)-3H-azepin-7-yl]cyclopropanecarboxamide?
N-[5-(3-amino-5-fluorophenoxy)-3H-azepin-7-yl]cyclopropanecarboxamide has a molecular weight of 301.32 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-amino-5-fluorophenoxy)-3H-azepin-7-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134408903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).