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

C23H29FN4O — CID 23612403

IUPAC[(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone
SMILESCCc1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H29FN4O/c1-2-20-25-22-27(21(29)16-10-12-17(24)13-11-16)19-9-5-4-8-18(19)23(28(22)26-20)14-6-3-7-15-23/h10-13,18-19H,2-9,14-15H2,1H3/t18-,19+/m1/s1
InChIKeyDQWLTBZOPHCAAD-MOPGFXCFSA-N
MW396.51 g/mol
LogP4.86
Rot. Bonds2

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

[(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone (PubChem CID 23612403) has the molecular formula C23H29FN4O and a molecular weight of 396.51 g/mol. Its IUPAC name is [(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone
PubChem CID23612403
Molecular FormulaC23H29FN4O
Molecular Weight396.51 g/mol
Exact Mass396.23
IUPAC Name[(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone
SMILESCCc1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H29FN4O/c1-2-20-25-22-27(21(29)16-10-12-17(24)13-11-16)19-9-5-4-8-18(19)23(28(22)26-20)14-6-3-7-15-23/h10-13,18-19H,2-9,14-15H2,1H3/t18-,19+/m1/s1
InChIKeyDQWLTBZOPHCAAD-MOPGFXCFSA-N
XLogP4.86
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone (CID 23612403) is [(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone is CCc1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2C(=O)c1ccc(F)cc1.
What is the InChIKey of [(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is DQWLTBZOPHCAAD-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H29FN4O/c1-2-20-25-22-27(21(29)16-10-12-17(24)13-11-16)19-9-5-4-8-18(19)23(28(22)26-20)14-6-3-7-15-23/h10-13,18-19H,2-9,14-15H2,1H3/t18-,19+/m1/s1.
What are the key properties of [(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone?
[(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 396.51 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 23612403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).