(4'R,6R)-4'-(2-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one

C21H23FN2O3 — CID 1134495

IUPAC(4'R,6R)-4'-(2-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one
SMILESCc1cc(O)cc2c1[C@H](c1ccccc1F)C[C@]1(CC(C)(C)NC(=O)N1)O2
InChIInChI=1S/C21H23FN2O3/c1-12-8-13(25)9-17-18(12)15(14-6-4-5-7-16(14)22)10-21(27-17)11-20(2,3)23-19(26)24-21/h4-9,15,25H,10-11H2,1-3H3,(H2,23,24,26)/t15-,21+/m0/s1
InChIKeyOPAYKDTVJVUEAJ-YCRPNKLZSA-N
MW370.42 g/mol
LogP3.93
Rot. Bonds1

About (4'R,6R)-4'-(2-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one

(4'R,6R)-4'-(2-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one (PubChem CID 1134495) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is (4'R,6R)-4'-(2-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one.

Molecular Properties

Compound Name(4'R,6R)-4'-(2-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one
PubChem CID1134495
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name(4'R,6R)-4'-(2-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one
SMILESCc1cc(O)cc2c1[C@H](c1ccccc1F)C[C@]1(CC(C)(C)NC(=O)N1)O2
InChIInChI=1S/C21H23FN2O3/c1-12-8-13(25)9-17-18(12)15(14-6-4-5-7-16(14)22)10-21(27-17)11-20(2,3)23-19(26)24-21/h4-9,15,25H,10-11H2,1-3H3,(H2,23,24,26)/t15-,21+/m0/s1
InChIKeyOPAYKDTVJVUEAJ-YCRPNKLZSA-N
XLogP3.93
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4'R,6R)-4'-(2-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one?
The IUPAC name of (4'R,6R)-4'-(2-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one (CID 1134495) is (4'R,6R)-4'-(2-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one.
What is the SMILES notation for (4'R,6R)-4'-(2-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one?
The canonical SMILES for (4'R,6R)-4'-(2-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one is Cc1cc(O)cc2c1[C@H](c1ccccc1F)C[C@]1(CC(C)(C)NC(=O)N1)O2.
What is the InChIKey of (4'R,6R)-4'-(2-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one?
The InChIKey is OPAYKDTVJVUEAJ-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-12-8-13(25)9-17-18(12)15(14-6-4-5-7-16(14)22)10-21(27-17)11-20(2,3)23-19(26)24-21/h4-9,15,25H,10-11H2,1-3H3,(H2,23,24,26)/t15-,21+/m0/s1.
What are the key properties of (4'R,6R)-4'-(2-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one?
(4'R,6R)-4'-(2-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one has a molecular weight of 370.42 g/mol, XLogP of 3.93, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6R)-4'-(2-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one is sourced from PubChem (CID 1134495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).