N-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide

C27H26FN3O4 — CID 42879528

IUPACN-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide
SMILESCOCCCn1c(N)c(-c2ccccc2F)c2ccc(NC(=O)c3ccccc3OC)cc2c1=O
InChIInChI=1S/C27H26FN3O4/c1-34-15-7-14-31-25(29)24(19-8-3-5-10-22(19)28)18-13-12-17(16-21(18)27(31)33)30-26(32)20-9-4-6-11-23(20)35-2/h3-6,8-13,16H,7,14-15,29H2,1-2H3,(H,30,32)
InChIKeyQKCSOIMDADXHDX-UHFFFAOYSA-N
MW475.52 g/mol
LogP4.69
Rot. Bonds8

About N-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide

N-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide (PubChem CID 42879528) has the molecular formula C27H26FN3O4 and a molecular weight of 475.52 g/mol. Its IUPAC name is N-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide
PubChem CID42879528
Molecular FormulaC27H26FN3O4
Molecular Weight475.52 g/mol
Exact Mass475.19
IUPAC NameN-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide
SMILESCOCCCn1c(N)c(-c2ccccc2F)c2ccc(NC(=O)c3ccccc3OC)cc2c1=O
InChIInChI=1S/C27H26FN3O4/c1-34-15-7-14-31-25(29)24(19-8-3-5-10-22(19)28)18-13-12-17(16-21(18)27(31)33)30-26(32)20-9-4-6-11-23(20)35-2/h3-6,8-13,16H,7,14-15,29H2,1-2H3,(H,30,32)
InChIKeyQKCSOIMDADXHDX-UHFFFAOYSA-N
XLogP4.69
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide
CID 42879520
N-[3-amino-2-(2-methoxyethyl)-4-(4-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide
CID 42879509
N-[3-amino-4-(2-fluorophenyl)-2-(2-methoxyethyl)-1-oxoisoquinolin-7-yl]cyclopropanecarboxamide
CID 42879512
N-[3-amino-2-(2-methoxyethyl)-1-oxo-4-phenylisoquinolin-7-yl]-2-methylbenzamide
CID 42879505
N-[3-amino-2-cyclopropyl-4-(3-methylphenyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide
CID 42879503
N-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide
CID 42879541
N-[4-[2-(2-fluorophenyl)ethylamino]phenyl]-2-methoxybenzamide
CID 112983392
5-[(2-methoxybenzoyl)amino]-N-(3-methoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 4691580
N-(4-amino-3-methoxyphenyl)-2-ethoxybenzamide
CID 61239481
N-(3-amino-4-ethoxyphenyl)-2-methoxybenzamide
CID 70635969
N-(3-amino-4-fluorophenyl)-2-hydroxy-3-methoxybenzamide
CID 24692855
2-amino-3-fluoro-N-(3-fluoro-4-methoxyphenyl)benzamide
CID 62661511

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide?
The IUPAC name of N-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide (CID 42879528) is N-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide?
The canonical SMILES for N-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide is COCCCn1c(N)c(-c2ccccc2F)c2ccc(NC(=O)c3ccccc3OC)cc2c1=O.
What is the InChIKey of N-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide?
The InChIKey is QKCSOIMDADXHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O4/c1-34-15-7-14-31-25(29)24(19-8-3-5-10-22(19)28)18-13-12-17(16-21(18)27(31)33)30-26(32)20-9-4-6-11-23(20)35-2/h3-6,8-13,16H,7,14-15,29H2,1-2H3,(H,30,32).
What are the key properties of N-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide?
N-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide has a molecular weight of 475.52 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4-(2-fluorophenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]-2-methoxybenzamide is sourced from PubChem (CID 42879528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).