N-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

C26H23FN4O3 — CID 171706395

IUPACN-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCn1cc2cc(C(=O)N3CCc4ccc(C(=O)Nc5ccc(F)c(CO)c5)cc4C3)ccc2n1
InChIInChI=1S/C26H23FN4O3/c1-30-13-20-11-18(4-7-24(20)29-30)26(34)31-9-8-16-2-3-17(10-19(16)14-31)25(33)28-22-5-6-23(27)21(12-22)15-32/h2-7,10-13,32H,8-9,14-15H2,1H3,(H,28,33)
InChIKeyHCUQNQBFAIKINI-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.66
Rot. Bonds4

About N-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide

N-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 171706395) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is N-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID171706395
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC NameN-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCn1cc2cc(C(=O)N3CCc4ccc(C(=O)Nc5ccc(F)c(CO)c5)cc4C3)ccc2n1
InChIInChI=1S/C26H23FN4O3/c1-30-13-20-11-18(4-7-24(20)29-30)26(34)31-9-8-16-2-3-17(10-19(16)14-31)25(33)28-22-5-6-23(27)21(12-22)15-32/h2-7,10-13,32H,8-9,14-15H2,1H3,(H,28,33)
InChIKeyHCUQNQBFAIKINI-UHFFFAOYSA-N
XLogP3.66
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazole-5-carbonyl)-N-(3-carbamoyl-4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706442
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide
CID 16943640
N-(3-acetamido-4-methylphenyl)-2-(2-amino-1,3-benzothiazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706424
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
4-bromo-N-[2-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]isoquinoline-6-carboxamide
CID 171706462
2-amino-N-[2-(3-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidine-5-carboxamide
CID 118306847
4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943102
N-[3-(1-hydroxyethyl)phenyl]-2-(2-methyl-1,3-benzoxazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706444
2-(2-methyl-1,3-benzoxazole-5-carbonyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706467
2-(furo[3,2-b]pyridine-6-carbonyl)-N-[3-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 171706397
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 17018926
N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 72860665

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of N-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 171706395) is N-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is Cn1cc2cc(C(=O)N3CCc4ccc(C(=O)Nc5ccc(F)c(CO)c5)cc4C3)ccc2n1.
What is the InChIKey of N-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is HCUQNQBFAIKINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-30-13-20-11-18(4-7-24(20)29-30)26(34)31-9-8-16-2-3-17(10-19(16)14-31)25(33)28-22-5-6-23(27)21(12-22)15-32/h2-7,10-13,32H,8-9,14-15H2,1H3,(H,28,33).
What are the key properties of N-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide?
N-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 458.49 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(hydroxymethyl)phenyl]-2-(2-methylindazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 171706395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).