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

C28H24FN5O3 — CID 90395771

IUPAC2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(C)(C)O)nc(-c3ccnc4ccc(F)cc34)c12
InChIInChI=1S/C28H24FN5O3/c1-13-23(14(2)37-34-13)19-11-21-18(12-22(19)36-5)24-25(32-27(28(3,4)35)33-26(24)31-21)16-8-9-30-20-7-6-15(29)10-17(16)20/h6-12,35H,1-5H3,(H,31,32,33)
InChIKeyWDSGDQMJEQOKPR-UHFFFAOYSA-N
MW497.53 g/mol
LogP5.97
Rot. Bonds4

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

2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol (PubChem CID 90395771) has the molecular formula C28H24FN5O3 and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol
PubChem CID90395771
Molecular FormulaC28H24FN5O3
Molecular Weight497.53 g/mol
Exact Mass497.19
IUPAC Name2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(C)(C)O)nc(-c3ccnc4ccc(F)cc34)c12
InChIInChI=1S/C28H24FN5O3/c1-13-23(14(2)37-34-13)19-11-21-18(12-22(19)36-5)24-25(32-27(28(3,4)35)33-26(24)31-21)16-8-9-30-20-7-6-15(29)10-17(16)20/h6-12,35H,1-5H3,(H,31,32,33)
InChIKeyWDSGDQMJEQOKPR-UHFFFAOYSA-N
XLogP5.97
TPSA109.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol?
The IUPAC name of 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol (CID 90395771) is 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol?
The canonical SMILES for 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C(C)(C)O)nc(-c3ccnc4ccc(F)cc34)c12.
What is the InChIKey of 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol?
The InChIKey is WDSGDQMJEQOKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3/c1-13-23(14(2)37-34-13)19-11-21-18(12-22(19)36-5)24-25(32-27(28(3,4)35)33-26(24)31-21)16-8-9-30-20-7-6-15(29)10-17(16)20/h6-12,35H,1-5H3,(H,31,32,33).
What are the key properties of 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol?
2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol has a molecular weight of 497.53 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-2-yl]propan-2-ol is sourced from PubChem (CID 90395771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).