4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one

C23H22FN3O4 — CID 172661193

IUPAC4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one
SMILESO=C(c1nc(=O)[nH]c2ccccc12)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H22FN3O4/c24-15-5-7-16(8-6-15)31-20-10-14-12-27(11-13(14)9-19(20)28)22(29)21-17-3-1-2-4-18(17)25-23(30)26-21/h1-8,13-14,19-20,28H,9-12H2,(H,25,26,30)/t13-,14+,19+,20+/m0/s1
InChIKeySXKYARXOMVRZAX-TUGJPZLJSA-N
MW423.44 g/mol
LogP2.35
Rot. Bonds3

About 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one

4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one (PubChem CID 172661193) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one
PubChem CID172661193
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one
SMILESO=C(c1nc(=O)[nH]c2ccccc12)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C23H22FN3O4/c24-15-5-7-16(8-6-15)31-20-10-14-12-27(11-13(14)9-19(20)28)22(29)21-17-3-1-2-4-18(17)25-23(30)26-21/h1-8,13-14,19-20,28H,9-12H2,(H,25,26,30)/t13-,14+,19+,20+/m0/s1
InChIKeySXKYARXOMVRZAX-TUGJPZLJSA-N
XLogP2.35
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one?
The IUPAC name of 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one (CID 172661193) is 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one.
What is the SMILES notation for 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one?
The canonical SMILES for 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one is O=C(c1nc(=O)[nH]c2ccccc12)N1C[C@H]2C[C@@H](Oc3ccc(F)cc3)[C@H](O)C[C@H]2C1.
What is the InChIKey of 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one?
The InChIKey is SXKYARXOMVRZAX-TUGJPZLJSA-N. The full InChI is InChI=1S/C23H22FN3O4/c24-15-5-7-16(8-6-15)31-20-10-14-12-27(11-13(14)9-19(20)28)22(29)21-17-3-1-2-4-18(17)25-23(30)26-21/h1-8,13-14,19-20,28H,9-12H2,(H,25,26,30)/t13-,14+,19+,20+/m0/s1.
What are the key properties of 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one?
4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one has a molecular weight of 423.44 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,5R,6R,7aR)-5-(4-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-quinazolin-2-one is sourced from PubChem (CID 172661193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).