4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine

C22H27FN4O — CID 171539670

IUPAC4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine
SMILESFc1cccc(N2CCC[C@@H]3[C@H]2CCN3c2cc(N3CCOCC3)ccn2)c1
InChIInChI=1S/C22H27FN4O/c23-17-3-1-4-19(15-17)26-9-2-5-20-21(26)7-10-27(20)22-16-18(6-8-24-22)25-11-13-28-14-12-25/h1,3-4,6,8,15-16,20-21H,2,5,7,9-14H2/t20-,21-/m1/s1
InChIKeyXDESOXFZWJSSCP-NHCUHLMSSA-N
MW382.48 g/mol
LogP3.31
Rot. Bonds3

About 4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine

4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine (PubChem CID 171539670) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine
PubChem CID171539670
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine
SMILESFc1cccc(N2CCC[C@@H]3[C@H]2CCN3c2cc(N3CCOCC3)ccn2)c1
InChIInChI=1S/C22H27FN4O/c23-17-3-1-4-19(15-17)26-9-2-5-20-21(26)7-10-27(20)22-16-18(6-8-24-22)25-11-13-28-14-12-25/h1,3-4,6,8,15-16,20-21H,2,5,7,9-14H2/t20-,21-/m1/s1
InChIKeyXDESOXFZWJSSCP-NHCUHLMSSA-N
XLogP3.31
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine?
The IUPAC name of 4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine (CID 171539670) is 4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine.
What is the SMILES notation for 4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine?
The canonical SMILES for 4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine is Fc1cccc(N2CCC[C@@H]3[C@H]2CCN3c2cc(N3CCOCC3)ccn2)c1.
What is the InChIKey of 4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine?
The InChIKey is XDESOXFZWJSSCP-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H27FN4O/c23-17-3-1-4-19(15-17)26-9-2-5-20-21(26)7-10-27(20)22-16-18(6-8-24-22)25-11-13-28-14-12-25/h1,3-4,6,8,15-16,20-21H,2,5,7,9-14H2/t20-,21-/m1/s1.
What are the key properties of 4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine?
4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine has a molecular weight of 382.48 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3aR,7aR)-4-(3-fluorophenyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-4-pyridinyl]morpholine is sourced from PubChem (CID 171539670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).