(1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one

C22H19FN4O — CID 100600926

IUPAC(1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one
SMILESO=c1nc2n(nc1-c1ccc(F)cc1)[C@]1(C[C@H]3CC[C@H]1C3)Nc1ccccc1-2
InChIInChI=1S/C22H19FN4O/c23-16-9-6-14(7-10-16)19-21(28)24-20-17-3-1-2-4-18(17)25-22(27(20)26-19)12-13-5-8-15(22)11-13/h1-4,6-7,9-10,13,15,25H,5,8,11-12H2/t13-,15-,22-/m0/s1
InChIKeyPOGRFTBWHIVXBM-XUHFEKCNSA-N
MW374.42 g/mol
LogP4.01
Rot. Bonds1

About (1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one

(1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one (PubChem CID 100600926) has the molecular formula C22H19FN4O and a molecular weight of 374.42 g/mol. Its IUPAC name is (1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one.

Molecular Properties

Compound Name(1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one
PubChem CID100600926
Molecular FormulaC22H19FN4O
Molecular Weight374.42 g/mol
Exact Mass374.15
IUPAC Name(1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one
SMILESO=c1nc2n(nc1-c1ccc(F)cc1)[C@]1(C[C@H]3CC[C@H]1C3)Nc1ccccc1-2
InChIInChI=1S/C22H19FN4O/c23-16-9-6-14(7-10-16)19-21(28)24-20-17-3-1-2-4-18(17)25-22(27(20)26-19)12-13-5-8-15(22)11-13/h1-4,6-7,9-10,13,15,25H,5,8,11-12H2/t13-,15-,22-/m0/s1
InChIKeyPOGRFTBWHIVXBM-XUHFEKCNSA-N
XLogP4.01
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one?
The IUPAC name of (1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one (CID 100600926) is (1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one.
What is the SMILES notation for (1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one?
The canonical SMILES for (1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one is O=c1nc2n(nc1-c1ccc(F)cc1)[C@]1(C[C@H]3CC[C@H]1C3)Nc1ccccc1-2.
What is the InChIKey of (1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one?
The InChIKey is POGRFTBWHIVXBM-XUHFEKCNSA-N. The full InChI is InChI=1S/C22H19FN4O/c23-16-9-6-14(7-10-16)19-21(28)24-20-17-3-1-2-4-18(17)25-22(27(20)26-19)12-13-5-8-15(22)11-13/h1-4,6-7,9-10,13,15,25H,5,8,11-12H2/t13-,15-,22-/m0/s1.
What are the key properties of (1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one?
(1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one has a molecular weight of 374.42 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4'S,6S)-3-(4-fluorophenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,2'-bicyclo[2.2.1]heptane]-2-one is sourced from PubChem (CID 100600926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).