7-fluoro-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline

C30H28FN3O — CID 123848170

IUPAC7-fluoro-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline
SMILESCc1nc2ccc(-c3ccc4c(c3)CC(C)C(Cc3ccnc5cc(F)ccc35)CCO4)cc2[nH]1
InChIInChI=1S/C30H28FN3O/c1-18-13-24-15-21(22-3-7-27-29(16-22)34-19(2)33-27)4-8-30(24)35-12-10-20(18)14-23-9-11-32-28-17-25(31)5-6-26(23)28/h3-9,11,15-18,20H,10,12-14H2,1-2H3,(H,33,34)
InChIKeySCDBPVIOEJURBX-UHFFFAOYSA-N
MW465.57 g/mol
LogP7.05
Rot. Bonds3

About 7-fluoro-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline

7-fluoro-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline (PubChem CID 123848170) has the molecular formula C30H28FN3O and a molecular weight of 465.57 g/mol. Its IUPAC name is 7-fluoro-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline.

Molecular Properties

Compound Name7-fluoro-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline
PubChem CID123848170
Molecular FormulaC30H28FN3O
Molecular Weight465.57 g/mol
Exact Mass465.22
IUPAC Name7-fluoro-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline
SMILESCc1nc2ccc(-c3ccc4c(c3)CC(C)C(Cc3ccnc5cc(F)ccc35)CCO4)cc2[nH]1
InChIInChI=1S/C30H28FN3O/c1-18-13-24-15-21(22-3-7-27-29(16-22)34-19(2)33-27)4-8-30(24)35-12-10-20(18)14-23-9-11-32-28-17-25(31)5-6-26(23)28/h3-9,11,15-18,20H,10,12-14H2,1-2H3,(H,33,34)
InChIKeySCDBPVIOEJURBX-UHFFFAOYSA-N
XLogP7.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline?
The IUPAC name of 7-fluoro-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline (CID 123848170) is 7-fluoro-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline.
What is the SMILES notation for 7-fluoro-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline?
The canonical SMILES for 7-fluoro-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline is Cc1nc2ccc(-c3ccc4c(c3)CC(C)C(Cc3ccnc5cc(F)ccc35)CCO4)cc2[nH]1.
What is the InChIKey of 7-fluoro-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline?
The InChIKey is SCDBPVIOEJURBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O/c1-18-13-24-15-21(22-3-7-27-29(16-22)34-19(2)33-27)4-8-30(24)35-12-10-20(18)14-23-9-11-32-28-17-25(31)5-6-26(23)28/h3-9,11,15-18,20H,10,12-14H2,1-2H3,(H,33,34).
What are the key properties of 7-fluoro-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline?
7-fluoro-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline has a molecular weight of 465.57 g/mol, XLogP of 7.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline is sourced from PubChem (CID 123848170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).