5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[2-[4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-1,3-benzoxazole

C43H39F2N9O3S — CID 146601354

IUPAC5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[2-[4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-1,3-benzoxazole
SMILESFc1ccc2c3c([nH]c2c1)CCN(c1ccc2oc(N4CCOC(C5CN(c6nc7ncc(N8CCc9[nH]c%10ccc(F)cc%10c9C8)cc7s6)CCO5)C4)nc2c1)C3
InChIInChI=1S/C43H39F2N9O3S/c44-24-2-5-32-29(15-24)31-21-52(10-8-34(31)47-32)27-18-40-41(46-19-27)50-43(58-40)54-12-14-56-39(23-54)38-22-53(11-13-55-38)42-49-36-17-26(3-6-37(36)57-42)51-9-7-33-30(20-51)28-4-1-25(45)16-35(28)48-33/h1-6,15-19,38-39,47-48H,7-14,20-23H2
InChIKeyJFTWRZLBJVFGSB-UHFFFAOYSA-N
MW799.91 g/mol
LogP7.31
Rot. Bonds5

About 5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[2-[4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-1,3-benzoxazole

5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[2-[4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-1,3-benzoxazole (PubChem CID 146601354) has the molecular formula C43H39F2N9O3S and a molecular weight of 799.91 g/mol. Its IUPAC name is 5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[2-[4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[2-[4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-1,3-benzoxazole
PubChem CID146601354
Molecular FormulaC43H39F2N9O3S
Molecular Weight799.91 g/mol
Exact Mass799.29
IUPAC Name5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[2-[4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-1,3-benzoxazole
SMILESFc1ccc2c3c([nH]c2c1)CCN(c1ccc2oc(N4CCOC(C5CN(c6nc7ncc(N8CCc9[nH]c%10ccc(F)cc%10c9C8)cc7s6)CCO5)C4)nc2c1)C3
InChIInChI=1S/C43H39F2N9O3S/c44-24-2-5-32-29(15-24)31-21-52(10-8-34(31)47-32)27-18-40-41(46-19-27)50-43(58-40)54-12-14-56-39(23-54)38-22-53(11-13-55-38)42-49-36-17-26(3-6-37(36)57-42)51-9-7-33-30(20-51)28-4-1-25(45)16-35(28)48-33/h1-6,15-19,38-39,47-48H,7-14,20-23H2
InChIKeyJFTWRZLBJVFGSB-UHFFFAOYSA-N
XLogP7.31
TPSA114.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.91
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[2-[4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[2-[4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-1,3-benzoxazole?
The IUPAC name of 5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[2-[4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-1,3-benzoxazole (CID 146601354) is 5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[2-[4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[2-[4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-1,3-benzoxazole?
The canonical SMILES for 5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[2-[4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-1,3-benzoxazole is Fc1ccc2c3c([nH]c2c1)CCN(c1ccc2oc(N4CCOC(C5CN(c6nc7ncc(N8CCc9[nH]c%10ccc(F)cc%10c9C8)cc7s6)CCO5)C4)nc2c1)C3.
What is the InChIKey of 5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[2-[4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-1,3-benzoxazole?
The InChIKey is JFTWRZLBJVFGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F2N9O3S/c44-24-2-5-32-29(15-24)31-21-52(10-8-34(31)47-32)27-18-40-41(46-19-27)50-43(58-40)54-12-14-56-39(23-54)38-22-53(11-13-55-38)42-49-36-17-26(3-6-37(36)57-42)51-9-7-33-30(20-51)28-4-1-25(45)16-35(28)48-33/h1-6,15-19,38-39,47-48H,7-14,20-23H2.
What are the key properties of 5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[2-[4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-1,3-benzoxazole?
5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[2-[4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-1,3-benzoxazole has a molecular weight of 799.91 g/mol, XLogP of 7.31, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-[2-[4-[6-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 146601354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).