3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorobenzamide

C14H16FN3O2 — CID 67234556

IUPAC3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorobenzamide
SMILESC[C@]1(c2cc(C(N)=O)ccc2F)N=C(N)OCC12CC2
InChIInChI=1S/C14H16FN3O2/c1-13(14(4-5-14)7-20-12(17)18-13)9-6-8(11(16)19)2-3-10(9)15/h2-3,6H,4-5,7H2,1H3,(H2,16,19)(H2,17,18)/t13-/m1/s1
InChIKeyNQPLVEJJAUMYAF-CYBMUJFWSA-N
MW277.30 g/mol
LogP1.26
Rot. Bonds2

About 3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorobenzamide

3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorobenzamide (PubChem CID 67234556) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorobenzamide
PubChem CID67234556
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorobenzamide
SMILESC[C@]1(c2cc(C(N)=O)ccc2F)N=C(N)OCC12CC2
InChIInChI=1S/C14H16FN3O2/c1-13(14(4-5-14)7-20-12(17)18-13)9-6-8(11(16)19)2-3-10(9)15/h2-3,6H,4-5,7H2,1H3,(H2,16,19)(H2,17,18)/t13-/m1/s1
InChIKeyNQPLVEJJAUMYAF-CYBMUJFWSA-N
XLogP1.26
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorobenzamide?
The IUPAC name of 3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorobenzamide (CID 67234556) is 3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorobenzamide?
The canonical SMILES for 3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorobenzamide is C[C@]1(c2cc(C(N)=O)ccc2F)N=C(N)OCC12CC2.
What is the InChIKey of 3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorobenzamide?
The InChIKey is NQPLVEJJAUMYAF-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-13(14(4-5-14)7-20-12(17)18-13)9-6-8(11(16)19)2-3-10(9)15/h2-3,6H,4-5,7H2,1H3,(H2,16,19)(H2,17,18)/t13-/m1/s1.
What are the key properties of 3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorobenzamide?
3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorobenzamide has a molecular weight of 277.30 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorobenzamide is sourced from PubChem (CID 67234556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).