4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide

C27H25FN2O3 — CID 90841114

IUPAC4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(NC(=O)c3ccc(F)cc3)cc1)=NC(C)(C)C2
InChIInChI=1S/C27H25FN2O3/c1-27(2)16-19-8-13-22(33-3)14-23(19)24(30-27)15-25(31)17-6-11-21(12-7-17)29-26(32)18-4-9-20(28)10-5-18/h4-14H,15-16H2,1-3H3,(H,29,32)
InChIKeyKFOSBLZQJKCLHO-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.48
Rot. Bonds6

About 4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide

4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide (PubChem CID 90841114) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
PubChem CID90841114
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(NC(=O)c3ccc(F)cc3)cc1)=NC(C)(C)C2
InChIInChI=1S/C27H25FN2O3/c1-27(2)16-19-8-13-22(33-3)14-23(19)24(30-27)15-25(31)17-6-11-21(12-7-17)29-26(32)18-4-9-20(28)10-5-18/h4-14H,15-16H2,1-3H3,(H,29,32)
InChIKeyKFOSBLZQJKCLHO-UHFFFAOYSA-N
XLogP5.48
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91407955
2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91414338
2-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91600016
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 91027700
2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide
CID 91030723
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide
CID 91303508
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide
CID 91078060
4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide
CID 91104196
3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91178030
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
CID 91143502
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide
CID 90962626
2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91157801

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide (CID 90841114) is 4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide is COc1ccc2c(c1)C(CC(=O)c1ccc(NC(=O)c3ccc(F)cc3)cc1)=NC(C)(C)C2.
What is the InChIKey of 4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?
The InChIKey is KFOSBLZQJKCLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-27(2)16-19-8-13-22(33-3)14-23(19)24(30-27)15-25(31)17-6-11-21(12-7-17)29-26(32)18-4-9-20(28)10-5-18/h4-14H,15-16H2,1-3H3,(H,29,32).
What are the key properties of 4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?
4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide has a molecular weight of 444.51 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide is sourced from PubChem (CID 90841114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).