(3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide

C29H25FN4O4 — CID 16679100

IUPAC(3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
SMILESCOc1ccc(NC(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1
InChIInChI=1S/C29H25FN4O4/c1-38-23-12-9-21(10-13-23)31-29(37)34-18-20-7-3-2-6-19(20)16-26(34)28(36)32-25-14-11-22(17-24(25)30)33-15-5-4-8-27(33)35/h2-15,17,26H,16,18H2,1H3,(H,31,37)(H,32,36)/t26-/m1/s1
InChIKeyOXKYBCIONVAFHB-AREMUKBSSA-N
MW512.54 g/mol
LogP4.58
Rot. Bonds5

About (3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide

(3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide (PubChem CID 16679100) has the molecular formula C29H25FN4O4 and a molecular weight of 512.54 g/mol. Its IUPAC name is (3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide.

Molecular Properties

Compound Name(3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
PubChem CID16679100
Molecular FormulaC29H25FN4O4
Molecular Weight512.54 g/mol
Exact Mass512.19
IUPAC Name(3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
SMILESCOc1ccc(NC(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1
InChIInChI=1S/C29H25FN4O4/c1-38-23-12-9-21(10-13-23)31-29(37)34-18-20-7-3-2-6-19(20)16-26(34)28(36)32-25-14-11-22(17-24(25)30)33-15-5-4-8-27(33)35/h2-15,17,26H,16,18H2,1H3,(H,31,37)(H,32,36)/t26-/m1/s1
InChIKeyOXKYBCIONVAFHB-AREMUKBSSA-N
XLogP4.58
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The IUPAC name of (3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide (CID 16679100) is (3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide.
What is the SMILES notation for (3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The canonical SMILES for (3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide is COc1ccc(NC(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1.
What is the InChIKey of (3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
The InChIKey is OXKYBCIONVAFHB-AREMUKBSSA-N. The full InChI is InChI=1S/C29H25FN4O4/c1-38-23-12-9-21(10-13-23)31-29(37)34-18-20-7-3-2-6-19(20)16-26(34)28(36)32-25-14-11-22(17-24(25)30)33-15-5-4-8-27(33)35/h2-15,17,26H,16,18H2,1H3,(H,31,37)(H,32,36)/t26-/m1/s1.
What are the key properties of (3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide?
(3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide has a molecular weight of 512.54 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide is sourced from PubChem (CID 16679100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).