(6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one

C19H15FN4OS — CID 99803264

IUPAC(6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one
SMILESO=c1nc2n(nc1-c1ccc(F)cc1)[C@]1(CCSC1)Nc1ccccc1-2
InChIInChI=1S/C19H15FN4OS/c20-13-7-5-12(6-8-13)16-18(25)21-17-14-3-1-2-4-15(14)22-19(24(17)23-16)9-10-26-11-19/h1-8,22H,9-11H2/t19-/m0/s1
InChIKeyFHNACDITHWFRTH-IBGZPJMESA-N
MW366.42 g/mol
LogP3.33
Rot. Bonds1

About (6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one

(6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one (PubChem CID 99803264) has the molecular formula C19H15FN4OS and a molecular weight of 366.42 g/mol. Its IUPAC name is (6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one.

Molecular Properties

Compound Name(6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one
PubChem CID99803264
Molecular FormulaC19H15FN4OS
Molecular Weight366.42 g/mol
Exact Mass366.10
IUPAC Name(6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one
SMILESO=c1nc2n(nc1-c1ccc(F)cc1)[C@]1(CCSC1)Nc1ccccc1-2
InChIInChI=1S/C19H15FN4OS/c20-13-7-5-12(6-8-13)16-18(25)21-17-14-3-1-2-4-15(14)22-19(24(17)23-16)9-10-26-11-19/h1-8,22H,9-11H2/t19-/m0/s1
InChIKeyFHNACDITHWFRTH-IBGZPJMESA-N
XLogP3.33
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one?
The IUPAC name of (6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one (CID 99803264) is (6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one.
What is the SMILES notation for (6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one?
The canonical SMILES for (6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one is O=c1nc2n(nc1-c1ccc(F)cc1)[C@]1(CCSC1)Nc1ccccc1-2.
What is the InChIKey of (6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one?
The InChIKey is FHNACDITHWFRTH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15FN4OS/c20-13-7-5-12(6-8-13)16-18(25)21-17-14-3-1-2-4-15(14)22-19(24(17)23-16)9-10-26-11-19/h1-8,22H,9-11H2/t19-/m0/s1.
What are the key properties of (6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one?
(6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one has a molecular weight of 366.42 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,3'-thiolane]-2-one is sourced from PubChem (CID 99803264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).