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

C24H31FN4O — CID 23612433

IUPAC[(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone
SMILESCC(C)c1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H31FN4O/c1-16(2)21-26-23-28(22(30)17-10-12-18(25)13-11-17)20-9-5-4-8-19(20)24(29(23)27-21)14-6-3-7-15-24/h10-13,16,19-20H,3-9,14-15H2,1-2H3/t19-,20+/m1/s1
InChIKeyAGCVBNHNDBBZDS-UXHICEINSA-N
MW410.54 g/mol
LogP5.42
Rot. Bonds2

About [(4aS,8aR)-2-propan-2-ylspiro[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-propan-2-ylspiro[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 23612433) has the molecular formula C24H31FN4O and a molecular weight of 410.54 g/mol. Its IUPAC name is [(4aS,8aR)-2-propan-2-ylspiro[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-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone
PubChem CID23612433
Molecular FormulaC24H31FN4O
Molecular Weight410.54 g/mol
Exact Mass410.25
IUPAC Name[(4aS,8aR)-2-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone
SMILESCC(C)c1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H31FN4O/c1-16(2)21-26-23-28(22(30)17-10-12-18(25)13-11-17)20-9-5-4-8-19(20)24(29(23)27-21)14-6-3-7-15-24/h10-13,16,19-20H,3-9,14-15H2,1-2H3/t19-,20+/m1/s1
InChIKeyAGCVBNHNDBBZDS-UXHICEINSA-N
XLogP5.42
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-2-propan-2-ylspiro[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-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone (CID 23612433) is [(4aS,8aR)-2-propan-2-ylspiro[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-propan-2-ylspiro[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-propan-2-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(4-fluorophenyl)methanone is CC(C)c1nc2n(n1)C1(CCCCC1)[C@@H]1CCCC[C@@H]1N2C(=O)c1ccc(F)cc1.
What is the InChIKey of [(4aS,8aR)-2-propan-2-ylspiro[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 AGCVBNHNDBBZDS-UXHICEINSA-N. The full InChI is InChI=1S/C24H31FN4O/c1-16(2)21-26-23-28(22(30)17-10-12-18(25)13-11-17)20-9-5-4-8-19(20)24(29(23)27-21)14-6-3-7-15-24/h10-13,16,19-20H,3-9,14-15H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of [(4aS,8aR)-2-propan-2-ylspiro[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-propan-2-ylspiro[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 410.54 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-2-propan-2-ylspiro[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 23612433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).