4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(3-methyl-4-propan-2-ylphenyl)benzamide

C27H25FN2O2 — CID 10159645

IUPAC4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(3-methyl-4-propan-2-ylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(OCc3cncc4ccccc34)c2)ccc1C(C)C
InChIInChI=1S/C27H25FN2O2/c1-17(2)23-10-9-22(12-18(23)3)30-27(31)19-8-11-25(28)26(13-19)32-16-21-15-29-14-20-6-4-5-7-24(20)21/h4-15,17H,16H2,1-3H3,(H,30,31)
InChIKeyXIDCRASEIOWPLR-UHFFFAOYSA-N
MW428.51 g/mol
LogP6.64
Rot. Bonds6

About 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(3-methyl-4-propan-2-ylphenyl)benzamide

4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(3-methyl-4-propan-2-ylphenyl)benzamide (PubChem CID 10159645) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(3-methyl-4-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(3-methyl-4-propan-2-ylphenyl)benzamide
PubChem CID10159645
Molecular FormulaC27H25FN2O2
Molecular Weight428.51 g/mol
Exact Mass428.19
IUPAC Name4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(3-methyl-4-propan-2-ylphenyl)benzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(OCc3cncc4ccccc34)c2)ccc1C(C)C
InChIInChI=1S/C27H25FN2O2/c1-17(2)23-10-9-22(12-18(23)3)30-27(31)19-8-11-25(28)26(13-19)32-16-21-15-29-14-20-6-4-5-7-24(20)21/h4-15,17H,16H2,1-3H3,(H,30,31)
InChIKeyXIDCRASEIOWPLR-UHFFFAOYSA-N
XLogP6.64
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(3-methyl-4-propan-2-ylphenyl)benzamide?
The IUPAC name of 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(3-methyl-4-propan-2-ylphenyl)benzamide (CID 10159645) is 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(3-methyl-4-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(3-methyl-4-propan-2-ylphenyl)benzamide?
The canonical SMILES for 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(3-methyl-4-propan-2-ylphenyl)benzamide is Cc1cc(NC(=O)c2ccc(F)c(OCc3cncc4ccccc34)c2)ccc1C(C)C.
What is the InChIKey of 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(3-methyl-4-propan-2-ylphenyl)benzamide?
The InChIKey is XIDCRASEIOWPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2/c1-17(2)23-10-9-22(12-18(23)3)30-27(31)19-8-11-25(28)26(13-19)32-16-21-15-29-14-20-6-4-5-7-24(20)21/h4-15,17H,16H2,1-3H3,(H,30,31).
What are the key properties of 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(3-methyl-4-propan-2-ylphenyl)benzamide?
4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(3-methyl-4-propan-2-ylphenyl)benzamide has a molecular weight of 428.51 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(isoquinolin-4-ylmethoxy)-N-(3-methyl-4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 10159645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).