US10927128, Example 84

C17H23FN2O2 — CID 135374773

IUPAC(2R)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H]1C(=O)N(CC2(O1)CCN(CC2)CC3=CC=C(C=C3)F)C
InChIInChI=1S/C17H23FN2O2/c1-13-16(21)19(2)12-17(22-13)7-9-20(10-8-17)11-14-3-5-15(18)6-4-14/h3-6,13H,7-12H2,1-2H3/t13-/m1/s1
InChIKeyOEMSROHIBZGYHN-CYBMUJFWSA-N
MW306.37 g/mol
LogP1.80
Rot. Bonds2

About US10927128, Example 84

US10927128, Example 84 (PubChem CID 135374773) has the molecular formula C17H23FN2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (2R)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound NameUS10927128, Example 84
PubChem CID135374773
Molecular FormulaC17H23FN2O2
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name(2R)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESC[C@@H]1C(=O)N(CC2(O1)CCN(CC2)CC3=CC=C(C=C3)F)C
InChIInChI=1S/C17H23FN2O2/c1-13-16(21)19(2)12-17(22-13)7-9-20(10-8-17)11-14-3-5-15(18)6-4-14/h3-6,13H,7-12H2,1-2H3/t13-/m1/s1
InChIKeyOEMSROHIBZGYHN-CYBMUJFWSA-N
XLogP1.80
TPSA32.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity401

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of US10927128, Example 84?
The IUPAC name of US10927128, Example 84 (CID 135374773) is (2R)-9-[(4-fluorophenyl)methyl]-2,4-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for US10927128, Example 84?
The canonical SMILES for US10927128, Example 84 is C[C@@H]1C(=O)N(CC2(O1)CCN(CC2)CC3=CC=C(C=C3)F)C.
What is the InChIKey of US10927128, Example 84?
The InChIKey is OEMSROHIBZGYHN-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23FN2O2/c1-13-16(21)19(2)12-17(22-13)7-9-20(10-8-17)11-14-3-5-15(18)6-4-14/h3-6,13H,7-12H2,1-2H3/t13-/m1/s1.
What are the key properties of US10927128, Example 84?
US10927128, Example 84 has a molecular weight of 306.37 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for US10927128, Example 84 is sourced from PubChem (CID 135374773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).