2-[2-[4-[7-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-6-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1,3-benzoxazole

C45H45FN10O4 — CID 139316731

IUPAC2-[2-[4-[7-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-6-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1,3-benzoxazole
SMILESCOc1ccc2c(c1)c1c(n2C)CCN(c2ccc3nc(N4CCOC(C5CN(c6nc7cc(N8CCc9[nH]c%10cc(F)ccc%10c9C8)ccn7n6)CCO5)C4)oc3c2)C1
InChIInChI=1S/C45H45FN10O4/c1-51-38-8-5-30(57-2)22-32(38)34-24-53(13-11-39(34)51)28-4-7-36-40(20-28)60-45(48-36)55-16-18-59-42(26-55)41-25-54(15-17-58-41)44-49-43-21-29(9-14-56(43)50-44)52-12-10-35-33(23-52)31-6-3-27(46)19-37(31)47-35/h3-9,14,19-22,41-42,47H,10-13,15-18,23-26H2,1-2H3
InChIKeyOMKOHBZGVYNZBV-UHFFFAOYSA-N
MW808.92 g/mol
LogP6.23
Rot. Bonds6

About 2-[2-[4-[7-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-6-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1,3-benzoxazole

2-[2-[4-[7-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-6-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1,3-benzoxazole (PubChem CID 139316731) has the molecular formula C45H45FN10O4 and a molecular weight of 808.92 g/mol. Its IUPAC name is 2-[2-[4-[7-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-6-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-[4-[7-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-6-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1,3-benzoxazole
PubChem CID139316731
Molecular FormulaC45H45FN10O4
Molecular Weight808.92 g/mol
Exact Mass808.36
IUPAC Name2-[2-[4-[7-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-6-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1,3-benzoxazole
SMILESCOc1ccc2c(c1)c1c(n2C)CCN(c2ccc3nc(N4CCOC(C5CN(c6nc7cc(N8CCc9[nH]c%10cc(F)ccc%10c9C8)ccn7n6)CCO5)C4)oc3c2)C1
InChIInChI=1S/C45H45FN10O4/c1-51-38-8-5-30(57-2)22-32(38)34-24-53(13-11-39(34)51)28-4-7-36-40(20-28)60-45(48-36)55-16-18-59-42(26-55)41-25-54(15-17-58-41)44-49-43-21-29(9-14-56(43)50-44)52-12-10-35-33(23-52)31-6-3-27(46)19-37(31)47-35/h3-9,14,19-22,41-42,47H,10-13,15-18,23-26H2,1-2H3
InChIKeyOMKOHBZGVYNZBV-UHFFFAOYSA-N
XLogP6.23
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.92
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[7-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-6-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[7-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-6-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-[2-[4-[7-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-6-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1,3-benzoxazole (CID 139316731) is 2-[2-[4-[7-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-6-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-[2-[4-[7-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-6-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-[2-[4-[7-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-6-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1,3-benzoxazole is COc1ccc2c(c1)c1c(n2C)CCN(c2ccc3nc(N4CCOC(C5CN(c6nc7cc(N8CCc9[nH]c%10cc(F)ccc%10c9C8)ccn7n6)CCO5)C4)oc3c2)C1.
What is the InChIKey of 2-[2-[4-[7-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-6-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1,3-benzoxazole?
The InChIKey is OMKOHBZGVYNZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45FN10O4/c1-51-38-8-5-30(57-2)22-32(38)34-24-53(13-11-39(34)51)28-4-7-36-40(20-28)60-45(48-36)55-16-18-59-42(26-55)41-25-54(15-17-58-41)44-49-43-21-29(9-14-56(43)50-44)52-12-10-35-33(23-52)31-6-3-27(46)19-37(31)47-35/h3-9,14,19-22,41-42,47H,10-13,15-18,23-26H2,1-2H3.
What are the key properties of 2-[2-[4-[7-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-6-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1,3-benzoxazole?
2-[2-[4-[7-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-6-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1,3-benzoxazole has a molecular weight of 808.92 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[7-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]morpholin-2-yl]morpholin-4-yl]-6-(8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 139316731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).