(6R)-9-fluoro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiane]-2-one

C20H17FN4OS — CID 99803260

IUPAC(6R)-9-fluoro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiane]-2-one
SMILESO=c1nc2n(nc1-c1ccccc1)[C@@]1(CCCSC1)Nc1cc(F)ccc1-2
InChIInChI=1S/C20H17FN4OS/c21-14-7-8-15-16(11-14)23-20(9-4-10-27-12-20)25-18(15)22-19(26)17(24-25)13-5-2-1-3-6-13/h1-3,5-8,11,23H,4,9-10,12H2/t20-/m1/s1
InChIKeyABUKLOMQHFTXHJ-HXUWFJFHSA-N
MW380.45 g/mol
LogP3.72
Rot. Bonds1

About (6R)-9-fluoro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiane]-2-one

(6R)-9-fluoro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiane]-2-one (PubChem CID 99803260) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is (6R)-9-fluoro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiane]-2-one.

Molecular Properties

Compound Name(6R)-9-fluoro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiane]-2-one
PubChem CID99803260
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name(6R)-9-fluoro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiane]-2-one
SMILESO=c1nc2n(nc1-c1ccccc1)[C@@]1(CCCSC1)Nc1cc(F)ccc1-2
InChIInChI=1S/C20H17FN4OS/c21-14-7-8-15-16(11-14)23-20(9-4-10-27-12-20)25-18(15)22-19(26)17(24-25)13-5-2-1-3-6-13/h1-3,5-8,11,23H,4,9-10,12H2/t20-/m1/s1
InChIKeyABUKLOMQHFTXHJ-HXUWFJFHSA-N
XLogP3.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-9-fluoro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiane]-2-one?
The IUPAC name of (6R)-9-fluoro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiane]-2-one (CID 99803260) is (6R)-9-fluoro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiane]-2-one.
What is the SMILES notation for (6R)-9-fluoro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiane]-2-one?
The canonical SMILES for (6R)-9-fluoro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiane]-2-one is O=c1nc2n(nc1-c1ccccc1)[C@@]1(CCCSC1)Nc1cc(F)ccc1-2.
What is the InChIKey of (6R)-9-fluoro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiane]-2-one?
The InChIKey is ABUKLOMQHFTXHJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H17FN4OS/c21-14-7-8-15-16(11-14)23-20(9-4-10-27-12-20)25-18(15)22-19(26)17(24-25)13-5-2-1-3-6-13/h1-3,5-8,11,23H,4,9-10,12H2/t20-/m1/s1.
What are the key properties of (6R)-9-fluoro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiane]-2-one?
(6R)-9-fluoro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiane]-2-one has a molecular weight of 380.45 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-fluoro-3-phenylspiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiane]-2-one is sourced from PubChem (CID 99803260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).