(2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine

C18H28FN3O2 — CID 162735066

IUPAC(2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine
SMILESCON[C@H](C)CCCCOC1CCC2(c3ncc(F)cn3)CC2C1
InChIInChI=1S/C18H28FN3O2/c1-13(22-23-2)5-3-4-8-24-16-6-7-18(10-14(18)9-16)17-20-11-15(19)12-21-17/h11-14,16,22H,3-10H2,1-2H3/t13-,14?,16?,18?/m1/s1
InChIKeyFHNNGMJQOJQFPX-DMIAPBAMSA-N
MW337.44 g/mol
LogP3.15
Rot. Bonds9

About (2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine

(2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine (PubChem CID 162735066) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is (2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine.

Molecular Properties

Compound Name(2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine
PubChem CID162735066
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Name(2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine
SMILESCON[C@H](C)CCCCOC1CCC2(c3ncc(F)cn3)CC2C1
InChIInChI=1S/C18H28FN3O2/c1-13(22-23-2)5-3-4-8-24-16-6-7-18(10-14(18)9-16)17-20-11-15(19)12-21-17/h11-14,16,22H,3-10H2,1-2H3/t13-,14?,16?,18?/m1/s1
InChIKeyFHNNGMJQOJQFPX-DMIAPBAMSA-N
XLogP3.15
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine?
The IUPAC name of (2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine (CID 162735066) is (2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine.
What is the SMILES notation for (2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine?
The canonical SMILES for (2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine is CON[C@H](C)CCCCOC1CCC2(c3ncc(F)cn3)CC2C1.
What is the InChIKey of (2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine?
The InChIKey is FHNNGMJQOJQFPX-DMIAPBAMSA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-13(22-23-2)5-3-4-8-24-16-6-7-18(10-14(18)9-16)17-20-11-15(19)12-21-17/h11-14,16,22H,3-10H2,1-2H3/t13-,14?,16?,18?/m1/s1.
What are the key properties of (2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine?
(2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine has a molecular weight of 337.44 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine is sourced from PubChem (CID 162735066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).