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

C18H30FN3O3 — CID 162735065

IUPAC(2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine;hydrate
SMILESCON[C@H](C)CCCCOC1CCC2(c3ncc(F)cn3)CC2C1.O
InChIInChI=1S/C18H28FN3O2.H2O/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;1H2/t13-,14?,16?,18?;/m1./s1
InChIKeyJBFRFCHNACBXCW-RDOMPLGCSA-N
MW355.45 g/mol
LogP2.33
Rot. Bonds9

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

(2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine;hydrate (PubChem CID 162735065) has the molecular formula C18H30FN3O3 and a molecular weight of 355.45 g/mol. Its IUPAC name is (2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine;hydrate.

Molecular Properties

Compound Name(2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine;hydrate
PubChem CID162735065
Molecular FormulaC18H30FN3O3
Molecular Weight355.45 g/mol
Exact Mass355.23
IUPAC Name(2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine;hydrate
SMILESCON[C@H](C)CCCCOC1CCC2(c3ncc(F)cn3)CC2C1.O
InChIInChI=1S/C18H28FN3O2.H2O/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;1H2/t13-,14?,16?,18?;/m1./s1
InChIKeyJBFRFCHNACBXCW-RDOMPLGCSA-N
XLogP2.33
TPSA87.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 52.33
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;hydrate?
The IUPAC name of (2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine;hydrate (CID 162735065) is (2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine;hydrate.
What is the SMILES notation for (2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine;hydrate?
The canonical SMILES for (2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine;hydrate is CON[C@H](C)CCCCOC1CCC2(c3ncc(F)cn3)CC2C1.O.
What is the InChIKey of (2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine;hydrate?
The InChIKey is JBFRFCHNACBXCW-RDOMPLGCSA-N. The full InChI is InChI=1S/C18H28FN3O2.H2O/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;1H2/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;hydrate?
(2R)-6-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxy]-N-methoxyhexan-2-amine;hydrate has a molecular weight of 355.45 g/mol, XLogP of 2.33, 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;hydrate is sourced from PubChem (CID 162735065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).