5-(8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole

C22H21FN4O2 — CID 146270741

IUPAC5-(8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole
SMILESFc1cccc2c3c([nH]c12)CN(c1ccc2oc(N4CCOCC4)nc2c1)CC3
InChIInChI=1S/C22H21FN4O2/c23-17-3-1-2-16-15-6-7-27(13-19(15)24-21(16)17)14-4-5-20-18(12-14)25-22(29-20)26-8-10-28-11-9-26/h1-5,12,24H,6-11,13H2
InChIKeyAJNUHIIPDZMSMS-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.85
Rot. Bonds2

About 5-(8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole

5-(8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole (PubChem CID 146270741) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 5-(8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-(8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole
PubChem CID146270741
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name5-(8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole
SMILESFc1cccc2c3c([nH]c12)CN(c1ccc2oc(N4CCOCC4)nc2c1)CC3
InChIInChI=1S/C22H21FN4O2/c23-17-3-1-2-16-15-6-7-27(13-19(15)24-21(16)17)14-4-5-20-18(12-14)25-22(29-20)26-8-10-28-11-9-26/h1-5,12,24H,6-11,13H2
InChIKeyAJNUHIIPDZMSMS-UHFFFAOYSA-N
XLogP3.85
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole?
The IUPAC name of 5-(8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole (CID 146270741) is 5-(8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole.
What is the SMILES notation for 5-(8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole?
The canonical SMILES for 5-(8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole is Fc1cccc2c3c([nH]c12)CN(c1ccc2oc(N4CCOCC4)nc2c1)CC3.
What is the InChIKey of 5-(8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole?
The InChIKey is AJNUHIIPDZMSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-17-3-1-2-16-15-6-7-27(13-19(15)24-21(16)17)14-4-5-20-18(12-14)25-22(29-20)26-8-10-28-11-9-26/h1-5,12,24H,6-11,13H2.
What are the key properties of 5-(8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole?
5-(8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole has a molecular weight of 392.43 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-2-morpholin-4-yl-1,3-benzoxazole is sourced from PubChem (CID 146270741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).