2-[3-[4-[6-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)quinazolin-2-yl]morpholin-2-yl]morpholin-4-yl]-5-[7-methoxy-9-[[2-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-1,3-benzoxazole

C67H66FN13O5 — CID 139316929

About 2-[3-[4-[6-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)quinazolin-2-yl]morpholin-2-yl]morpholin-4-yl]-5-[7-methoxy-9-[[2-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-1,3-benzoxazole

2-[3-[4-[6-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)quinazolin-2-yl]morpholin-2-yl]morpholin-4-yl]-5-[7-methoxy-9-[[2-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-1,3-benzoxazole (PubChem CID 139316929) has the molecular formula C67H66FN13O5 and a molecular weight of 1152.35 g/mol. Its IUPAC name is 2-[3-[4-[6-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)quinazolin-2-yl]morpholin-2-yl]morpholin-4-yl]-5-[7-methoxy-9-[[2-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-[4-[6-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)quinazolin-2-yl]morpholin-2-yl]morpholin-4-yl]-5-[7-methoxy-9-[[2-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-1,3-benzoxazole
• PubChem CID: 139316929
• Molecular Formula: C67H66FN13O5
• Molecular Weight: 1152.35 g/mol
• Exact Mass: 1151.53
• IUPAC Name: 2-[3-[4-[6-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)quinazolin-2-yl]morpholin-2-yl]morpholin-4-yl]-5-[7-methoxy-9-[[2-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-1,3-benzoxazole
• SMILES: COc1cc(Cn2c3c(c4ccccc42)CN(c2ccc(N4CCOCC4)nc2)CC3)c2c3c([nH]c2c1)CCN(c1ccc2oc(N4CCOCC4C4CN(c5ncc6cc(N7CCc8[nH]c9cc(F)ccc9c8C7)ccc6n5)CCO4)nc2c1)C3
• InChI: InChI=1S/C67H66FN13O5/c1-82-47-29-42(35-81-59-5-3-2-4-49(59)51-37-78(19-16-60(51)81)46-9-13-64(69-34-46)75-20-24-83-25-21-75)65-52-38-77(18-15-55(52)72-58(65)32-47)45-8-12-62-57(31-45)74-67(86-62)80-23-26-84-40-61(80)63-39-79(22-27-85-63)66-70-33-41-28-44(7-11-53(41)73-66)76-17-14-54-50(36-76)48-10-6-43(68)30-56(48)71-54/h2-13,28-34,61,63,71-72H,14-27,35-40H2,1H3
• InChIKey: UXWNKHMHBHAHTL-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 157.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.35
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)quinazolin-2-yl]morpholin-2-yl]morpholin-4-yl]-5-[7-methoxy-9-[[2-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-1,3-benzoxazole?

The IUPAC name of 2-[3-[4-[6-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)quinazolin-2-yl]morpholin-2-yl]morpholin-4-yl]-5-[7-methoxy-9-[[2-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-1,3-benzoxazole (CID 139316929) is 2-[3-[4-[6-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)quinazolin-2-yl]morpholin-2-yl]morpholin-4-yl]-5-[7-methoxy-9-[[2-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-[4-[6-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)quinazolin-2-yl]morpholin-2-yl]morpholin-4-yl]-5-[7-methoxy-9-[[2-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-[4-[6-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)quinazolin-2-yl]morpholin-2-yl]morpholin-4-yl]-5-[7-methoxy-9-[[2-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-1,3-benzoxazole is COc1cc(Cn2c3c(c4ccccc42)CN(c2ccc(N4CCOCC4)nc2)CC3)c2c3c([nH]c2c1)CCN(c1ccc2oc(N4CCOCC4C4CN(c5ncc6cc(N7CCc8[nH]c9cc(F)ccc9c8C7)ccc6n5)CCO4)nc2c1)C3.

What is the InChIKey of 2-[3-[4-[6-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)quinazolin-2-yl]morpholin-2-yl]morpholin-4-yl]-5-[7-methoxy-9-[[2-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-1,3-benzoxazole?

The InChIKey is UXWNKHMHBHAHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H66FN13O5/c1-82-47-29-42(35-81-59-5-3-2-4-49(59)51-37-78(19-16-60(51)81)46-9-13-64(69-34-46)75-20-24-83-25-21-75)65-52-38-77(18-15-55(52)72-58(65)32-47)45-8-12-62-57(31-45)74-67(86-62)80-23-26-84-40-61(80)63-39-79(22-27-85-63)66-70-33-41-28-44(7-11-53(41)73-66)76-17-14-54-50(36-76)48-10-6-43(68)30-56(48)71-54/h2-13,28-34,61,63,71-72H,14-27,35-40H2,1H3.

What are the key properties of 2-[3-[4-[6-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)quinazolin-2-yl]morpholin-2-yl]morpholin-4-yl]-5-[7-methoxy-9-[[2-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-1,3-benzoxazole?

2-[3-[4-[6-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)quinazolin-2-yl]morpholin-2-yl]morpholin-4-yl]-5-[7-methoxy-9-[[2-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-1,3-benzoxazole has a molecular weight of 1152.35 g/mol, XLogP of 9.91, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[6-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)quinazolin-2-yl]morpholin-2-yl]morpholin-4-yl]-5-[7-methoxy-9-[[2-(6-morpholin-4-yl-3-pyridinyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 139316929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).