4-(1-benzofuran-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide

C30H26FN3O2 — CID 18435963

IUPAC4-(1-benzofuran-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(-c3cc4ccccc4o3)cc2F)ccc2cc(CN3CCCC3)cnc12
InChIInChI=1S/C30H26FN3O2/c1-19-26(11-9-23-14-20(17-32-29(19)23)18-34-12-4-5-13-34)33-30(35)24-10-8-22(15-25(24)31)28-16-21-6-2-3-7-27(21)36-28/h2-3,6-11,14-17H,4-5,12-13,18H2,1H3,(H,33,35)
InChIKeyZGTPKLOUHKNLEZ-UHFFFAOYSA-N
MW479.56 g/mol
LogP6.94
Rot. Bonds5

About 4-(1-benzofuran-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide

4-(1-benzofuran-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (PubChem CID 18435963) has the molecular formula C30H26FN3O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
PubChem CID18435963
Molecular FormulaC30H26FN3O2
Molecular Weight479.56 g/mol
Exact Mass479.20
IUPAC Name4-(1-benzofuran-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide
SMILESCc1c(NC(=O)c2ccc(-c3cc4ccccc4o3)cc2F)ccc2cc(CN3CCCC3)cnc12
InChIInChI=1S/C30H26FN3O2/c1-19-26(11-9-23-14-20(17-32-29(19)23)18-34-12-4-5-13-34)33-30(35)24-10-8-22(15-25(24)31)28-16-21-6-2-3-7-27(21)36-28/h2-3,6-11,14-17H,4-5,12-13,18H2,1H3,(H,33,35)
InChIKeyZGTPKLOUHKNLEZ-UHFFFAOYSA-N
XLogP6.94
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.56
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The IUPAC name of 4-(1-benzofuran-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide (CID 18435963) is 4-(1-benzofuran-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The canonical SMILES for 4-(1-benzofuran-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide is Cc1c(NC(=O)c2ccc(-c3cc4ccccc4o3)cc2F)ccc2cc(CN3CCCC3)cnc12.
What is the InChIKey of 4-(1-benzofuran-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
The InChIKey is ZGTPKLOUHKNLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O2/c1-19-26(11-9-23-14-20(17-32-29(19)23)18-34-12-4-5-13-34)33-30(35)24-10-8-22(15-25(24)31)28-16-21-6-2-3-7-27(21)36-28/h2-3,6-11,14-17H,4-5,12-13,18H2,1H3,(H,33,35).
What are the key properties of 4-(1-benzofuran-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide?
4-(1-benzofuran-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide has a molecular weight of 479.56 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-2-fluoro-N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]benzamide is sourced from PubChem (CID 18435963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).