N-[[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine

C16H23FN2O — CID 62972720

IUPACN-[[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
SMILESCC1CN(c2ccc(F)cc2CNC2CC2)CCCO1
InChIInChI=1S/C16H23FN2O/c1-12-11-19(7-2-8-20-12)16-6-3-14(17)9-13(16)10-18-15-4-5-15/h3,6,9,12,15,18H,2,4-5,7-8,10-11H2,1H3
InChIKeyMTRMHZOHFJBWLC-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.69
Rot. Bonds4

About N-[[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine

N-[[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine (PubChem CID 62972720) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is N-[[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
PubChem CID62972720
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC NameN-[[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
SMILESCC1CN(c2ccc(F)cc2CNC2CC2)CCCO1
InChIInChI=1S/C16H23FN2O/c1-12-11-19(7-2-8-20-12)16-6-3-14(17)9-13(16)10-18-15-4-5-15/h3,6,9,12,15,18H,2,4-5,7-8,10-11H2,1H3
InChIKeyMTRMHZOHFJBWLC-UHFFFAOYSA-N
XLogP2.69
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine (CID 62972720) is N-[[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine is CC1CN(c2ccc(F)cc2CNC2CC2)CCCO1.
What is the InChIKey of N-[[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine?
The InChIKey is MTRMHZOHFJBWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-12-11-19(7-2-8-20-12)16-6-3-14(17)9-13(16)10-18-15-4-5-15/h3,6,9,12,15,18H,2,4-5,7-8,10-11H2,1H3.
What are the key properties of N-[[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine?
N-[[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine has a molecular weight of 278.37 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 62972720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).