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

C27H29FN4O — CID 23612343

IUPAC[(4aS,8aR)-2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1c2nc(-c3ccccc3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C27H29FN4O/c28-22-15-7-5-13-20(22)25(33)31-23-16-8-6-14-21(23)27(17-9-2-10-18-27)32-26(31)29-24(30-32)19-11-3-1-4-12-19/h1,3-5,7,11-13,15,21,23H,2,6,8-10,14,16-18H2/t21-,23+/m1/s1
InChIKeyZCQWJUGFSAQAQS-GGAORHGYSA-N
MW444.55 g/mol
LogP5.96
Rot. Bonds2

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

[(4aS,8aR)-2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(2-fluorophenyl)methanone (PubChem CID 23612343) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is [(4aS,8aR)-2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aR)-2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(2-fluorophenyl)methanone
PubChem CID23612343
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name[(4aS,8aR)-2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1c2nc(-c3ccccc3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C27H29FN4O/c28-22-15-7-5-13-20(22)25(33)31-23-16-8-6-14-21(23)27(17-9-2-10-18-27)32-26(31)29-24(30-32)19-11-3-1-4-12-19/h1,3-5,7,11-13,15,21,23H,2,6,8-10,14,16-18H2/t21-,23+/m1/s1
InChIKeyZCQWJUGFSAQAQS-GGAORHGYSA-N
XLogP5.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [(4aS,8aR)-2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(2-fluorophenyl)methanone (CID 23612343) is [(4aS,8aR)-2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [(4aS,8aR)-2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [(4aS,8aR)-2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1c2nc(-c3ccccc3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(4aS,8aR)-2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(2-fluorophenyl)methanone?
The InChIKey is ZCQWJUGFSAQAQS-GGAORHGYSA-N. The full InChI is InChI=1S/C27H29FN4O/c28-22-15-7-5-13-20(22)25(33)31-23-16-8-6-14-21(23)27(17-9-2-10-18-27)32-26(31)29-24(30-32)19-11-3-1-4-12-19/h1,3-5,7,11-13,15,21,23H,2,6,8-10,14,16-18H2/t21-,23+/m1/s1.
What are the key properties of [(4aS,8aR)-2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(2-fluorophenyl)methanone?
[(4aS,8aR)-2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(2-fluorophenyl)methanone has a molecular weight of 444.55 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 23612343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).