1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone

C24H28FN3O3 — CID 54665497

IUPAC1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)N1CC[C@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@H]21
InChIInChI=1S/C24H28FN3O3/c25-18-4-1-16(2-5-18)17-3-6-21-20(13-17)24-19(22(15-29)26-21)7-8-28(24)23(30)14-27-9-11-31-12-10-27/h1-6,13,19,22,24,26,29H,7-12,14-15H2/t19-,22-,24-/m0/s1
InChIKeyWJGZJFFPIQYOOB-APTRMMRNSA-N
MW425.50 g/mol
LogP2.50
Rot. Bonds4

About 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone

1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 54665497) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone
PubChem CID54665497
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone
SMILESO=C(CN1CCOCC1)N1CC[C@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@H]21
InChIInChI=1S/C24H28FN3O3/c25-18-4-1-16(2-5-18)17-3-6-21-20(13-17)24-19(22(15-29)26-21)7-8-28(24)23(30)14-27-9-11-31-12-10-27/h1-6,13,19,22,24,26,29H,7-12,14-15H2/t19-,22-,24-/m0/s1
InChIKeyWJGZJFFPIQYOOB-APTRMMRNSA-N
XLogP2.50
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone (CID 54665497) is 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone is O=C(CN1CCOCC1)N1CC[C@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@H]21.
What is the InChIKey of 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is WJGZJFFPIQYOOB-APTRMMRNSA-N. The full InChI is InChI=1S/C24H28FN3O3/c25-18-4-1-16(2-5-18)17-3-6-21-20(13-17)24-19(22(15-29)26-21)7-8-28(24)23(30)14-27-9-11-31-12-10-27/h1-6,13,19,22,24,26,29H,7-12,14-15H2/t19-,22-,24-/m0/s1.
What are the key properties of 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone?
1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 425.50 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,9bS)-8-(4-fluorophenyl)-4-(hydroxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 54665497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).