4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine

C30H27FN6O3 — CID 90395808

About 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine

4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine (PubChem CID 90395808) has the molecular formula C30H27FN6O3 and a molecular weight of 538.58 g/mol. Its IUPAC name is 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine.

Molecular Properties

• Compound Name: 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine
• PubChem CID: 90395808
• Molecular Formula: C30H27FN6O3
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.21
• IUPAC Name: 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CN3CCOCC3)nc(-c3ccnc4ccc(F)cc34)c12
• InChI: InChI=1S/C30H27FN6O3/c1-16-27(17(2)40-36-16)22-13-24-21(14-25(22)38-3)28-29(19-6-7-32-23-5-4-18(31)12-20(19)23)34-26(35-30(28)33-24)15-37-8-10-39-11-9-37/h4-7,12-14H,8-11,15H2,1-3H3,(H,33,34,35)
• InChIKey: IRBJVNUDXWTRHG-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 102.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine?

The IUPAC name of 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine (CID 90395808) is 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine.

What is the SMILES notation for 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine?

The canonical SMILES for 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(CN3CCOCC3)nc(-c3ccnc4ccc(F)cc34)c12.

What is the InChIKey of 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine?

The InChIKey is IRBJVNUDXWTRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O3/c1-16-27(17(2)40-36-16)22-13-24-21(14-25(22)38-3)28-29(19-6-7-32-23-5-4-18(31)12-20(19)23)34-26(35-30(28)33-24)15-37-8-10-39-11-9-37/h4-7,12-14H,8-11,15H2,1-3H3,(H,33,34,35).

What are the key properties of 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine?

4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine has a molecular weight of 538.58 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]methyl]morpholine is sourced from PubChem (CID 90395808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).