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

C26H20FN5O2 — CID 90395737

IUPAC4-[4-(7-fluoroquinolin-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4cc(F)ccc34)c12
InChIInChI=1S/C26H20FN5O2/c1-12-23(13(2)34-32-12)19-10-21-18(11-22(19)33-4)24-25(29-14(3)30-26(24)31-21)17-7-8-28-20-9-15(27)5-6-16(17)20/h5-11H,1-4H3,(H,29,30,31)
InChIKeyKBVYXBDKFRWQJP-UHFFFAOYSA-N
MW453.48 g/mol
LogP6.05
Rot. Bonds3

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

4-[4-(7-fluoroquinolin-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90395737) has the molecular formula C26H20FN5O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is 4-[4-(7-fluoroquinolin-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-(7-fluoroquinolin-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90395737
Molecular FormulaC26H20FN5O2
Molecular Weight453.48 g/mol
Exact Mass453.16
IUPAC Name4-[4-(7-fluoroquinolin-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4cc(F)ccc34)c12
InChIInChI=1S/C26H20FN5O2/c1-12-23(13(2)34-32-12)19-10-21-18(11-22(19)33-4)24-25(29-14(3)30-26(24)31-21)17-7-8-28-20-9-15(27)5-6-16(17)20/h5-11H,1-4H3,(H,29,30,31)
InChIKeyKBVYXBDKFRWQJP-UHFFFAOYSA-N
XLogP6.05
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-fluoroquinolin-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-(7-fluoroquinolin-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 90395737) is 4-[4-(7-fluoroquinolin-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-(7-fluoroquinolin-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-(7-fluoroquinolin-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4cc(F)ccc34)c12.
What is the InChIKey of 4-[4-(7-fluoroquinolin-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is KBVYXBDKFRWQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O2/c1-12-23(13(2)34-32-12)19-10-21-18(11-22(19)33-4)24-25(29-14(3)30-26(24)31-21)17-7-8-28-20-9-15(27)5-6-16(17)20/h5-11H,1-4H3,(H,29,30,31).
What are the key properties of 4-[4-(7-fluoroquinolin-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[4-(7-fluoroquinolin-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 453.48 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-fluoroquinolin-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90395737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).