1-[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone

C22H27FN4O — CID 50751065

IUPAC1-[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone
SMILESCC(=O)N1c2nc(-c3ccc(F)cc3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C22H27FN4O/c1-15(28)26-19-8-4-3-7-18(19)22(13-5-2-6-14-22)27-21(26)24-20(25-27)16-9-11-17(23)12-10-16/h9-12,18-19H,2-8,13-14H2,1H3/t18-,19+/m1/s1
InChIKeyRYVBTWZGDKWPSK-MOPGFXCFSA-N
MW382.48 g/mol
LogP4.67
Rot. Bonds1

About 1-[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone

1-[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone (PubChem CID 50751065) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone
PubChem CID50751065
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name1-[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone
SMILESCC(=O)N1c2nc(-c3ccc(F)cc3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C22H27FN4O/c1-15(28)26-19-8-4-3-7-18(19)22(13-5-2-6-14-22)27-21(26)24-20(25-27)16-9-11-17(23)12-10-16/h9-12,18-19H,2-8,13-14H2,1H3/t18-,19+/m1/s1
InChIKeyRYVBTWZGDKWPSK-MOPGFXCFSA-N
XLogP4.67
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone?
The IUPAC name of 1-[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone (CID 50751065) is 1-[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone is CC(=O)N1c2nc(-c3ccc(F)cc3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone?
The InChIKey is RYVBTWZGDKWPSK-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-15(28)26-19-8-4-3-7-18(19)22(13-5-2-6-14-22)27-21(26)24-20(25-27)16-9-11-17(23)12-10-16/h9-12,18-19H,2-8,13-14H2,1H3/t18-,19+/m1/s1.
What are the key properties of 1-[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone?
1-[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone has a molecular weight of 382.48 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-2-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]ethanone is sourced from PubChem (CID 50751065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).