[(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]-phenylmethanone

C27H29FN4O — CID 46269563

IUPAC[(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]-phenylmethanone
SMILESO=C(c1ccccc1)N1c2nc(-c3ccc(F)cc3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C27H29FN4O/c28-21-15-13-19(14-16-21)24-29-26-31(25(33)20-9-3-1-4-10-20)23-12-6-5-11-22(23)27(32(26)30-24)17-7-2-8-18-27/h1,3-4,9-10,13-16,22-23H,2,5-8,11-12,17-18H2/t22-,23+/m1/s1
InChIKeyWYMZSRAVFAEMTH-PKTZIBPZSA-N
MW444.55 g/mol
LogP5.96
Rot. Bonds2

About [(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]-phenylmethanone

[(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]-phenylmethanone (PubChem CID 46269563) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is [(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]-phenylmethanone.

Molecular Properties

Compound Name[(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]-phenylmethanone
PubChem CID46269563
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Name[(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]-phenylmethanone
SMILESO=C(c1ccccc1)N1c2nc(-c3ccc(F)cc3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C27H29FN4O/c28-21-15-13-19(14-16-21)24-29-26-31(25(33)20-9-3-1-4-10-20)23-12-6-5-11-22(23)27(32(26)30-24)17-7-2-8-18-27/h1,3-4,9-10,13-16,22-23H,2,5-8,11-12,17-18H2/t22-,23+/m1/s1
InChIKeyWYMZSRAVFAEMTH-PKTZIBPZSA-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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Related Compounds

1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one
CID 74069259
phenyl(spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone
CID 73220491
(3-methoxyphenyl)-(2-pyridin-3-ylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone
CID 74069390
(2-cyclohexylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-methoxyphenyl)methanone
CID 74069375
(2-ethylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)-(3-nitrophenyl)methanone
CID 75157177
(2-chlorophenyl)-(2-propylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)methanone
CID 74069348
1-[2-(furan-2-yl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]butan-1-one
CID 73220477
(3-methylphenyl)-spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-ylmethanone
CID 73220499
[(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]-cyclopropylmethanone
CID 23612443
1-[(4aS,8aR)-2-(morpholine-4-carbonyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-2-methylpropan-1-one
CID 50745267
(4aS,8aR)-2-pyridin-3-ylspiro[4a,5,6,7,8,8a-hexahydro-4H-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]
CID 135823724
[(2R)-2-[2-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 95836728

Frequently Asked Questions

What is the IUPAC name of [(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]-phenylmethanone?
The IUPAC name of [(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]-phenylmethanone (CID 46269563) is [(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]-phenylmethanone.
What is the SMILES notation for [(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]-phenylmethanone?
The canonical SMILES for [(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]-phenylmethanone is O=C(c1ccccc1)N1c2nc(-c3ccc(F)cc3)nn2C2(CCCCC2)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(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]-phenylmethanone?
The InChIKey is WYMZSRAVFAEMTH-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H29FN4O/c28-21-15-13-19(14-16-21)24-29-26-31(25(33)20-9-3-1-4-10-20)23-12-6-5-11-22(23)27(32(26)30-24)17-7-2-8-18-27/h1,3-4,9-10,13-16,22-23H,2,5-8,11-12,17-18H2/t22-,23+/m1/s1.
What are the key properties of [(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]-phenylmethanone?
[(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]-phenylmethanone 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-(4-fluorophenyl)spiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl]-phenylmethanone is sourced from PubChem (CID 46269563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).