(3aR,5R,6R,7aS)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C22H27FN4O2 — CID 172672121

IUPAC(3aR,5R,6R,7aS)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESNc1nc2c(c(N3C[C@H]4C[C@@H](Oc5ccc(F)cc5)[C@H](O)C[C@H]4C3)n1)CCCC2
InChIInChI=1S/C22H27FN4O2/c23-15-5-7-16(8-6-15)29-20-10-14-12-27(11-13(14)9-19(20)28)21-17-3-1-2-4-18(17)25-22(24)26-21/h5-8,13-14,19-20,28H,1-4,9-12H2,(H2,24,25,26)/t13-,14+,19+,20+/m0/s1
InChIKeyREXDDPLCYUTNRA-TUGJPZLJSA-N
MW398.48 g/mol
LogP2.73
Rot. Bonds3

About (3aR,5R,6R,7aS)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172672121) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172672121
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name(3aR,5R,6R,7aS)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESNc1nc2c(c(N3C[C@H]4C[C@@H](Oc5ccc(F)cc5)[C@H](O)C[C@H]4C3)n1)CCCC2
InChIInChI=1S/C22H27FN4O2/c23-15-5-7-16(8-6-15)29-20-10-14-12-27(11-13(14)9-19(20)28)21-17-3-1-2-4-18(17)25-22(24)26-21/h5-8,13-14,19-20,28H,1-4,9-12H2,(H2,24,25,26)/t13-,14+,19+,20+/m0/s1
InChIKeyREXDDPLCYUTNRA-TUGJPZLJSA-N
XLogP2.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172672121) is (3aR,5R,6R,7aS)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is Nc1nc2c(c(N3C[C@H]4C[C@@H](Oc5ccc(F)cc5)[C@H](O)C[C@H]4C3)n1)CCCC2.
What is the InChIKey of (3aR,5R,6R,7aS)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is REXDDPLCYUTNRA-TUGJPZLJSA-N. The full InChI is InChI=1S/C22H27FN4O2/c23-15-5-7-16(8-6-15)29-20-10-14-12-27(11-13(14)9-19(20)28)21-17-3-1-2-4-18(17)25-22(24)26-21/h5-8,13-14,19-20,28H,1-4,9-12H2,(H2,24,25,26)/t13-,14+,19+,20+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 398.48 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-6-(4-fluorophenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172672121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).