N-[(6-fluoro-3-pyridinyl)methyl]-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide

C27H21FN4O3 — CID 164572229

IUPACN-[(6-fluoro-3-pyridinyl)methyl]-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide
SMILESCc1nocc1-c1ccc2c(=O)n(Cc3cccc(C(=O)NCc4ccc(F)nc4)c3)ccc2c1
InChIInChI=1S/C27H21FN4O3/c1-17-24(16-35-31-17)20-6-7-23-21(12-20)9-10-32(27(23)34)15-18-3-2-4-22(11-18)26(33)30-14-19-5-8-25(28)29-13-19/h2-13,16H,14-15H2,1H3,(H,30,33)
InChIKeyCCVFMYRCNJFCRQ-UHFFFAOYSA-N
MW468.49 g/mol
LogP4.48
Rot. Bonds6

About N-[(6-fluoro-3-pyridinyl)methyl]-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide

N-[(6-fluoro-3-pyridinyl)methyl]-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide (PubChem CID 164572229) has the molecular formula C27H21FN4O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is N-[(6-fluoro-3-pyridinyl)methyl]-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(6-fluoro-3-pyridinyl)methyl]-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide
PubChem CID164572229
Molecular FormulaC27H21FN4O3
Molecular Weight468.49 g/mol
Exact Mass468.16
IUPAC NameN-[(6-fluoro-3-pyridinyl)methyl]-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide
SMILESCc1nocc1-c1ccc2c(=O)n(Cc3cccc(C(=O)NCc4ccc(F)nc4)c3)ccc2c1
InChIInChI=1S/C27H21FN4O3/c1-17-24(16-35-31-17)20-6-7-23-21(12-20)9-10-32(27(23)34)15-18-3-2-4-22(11-18)26(33)30-14-19-5-8-25(28)29-13-19/h2-13,16H,14-15H2,1H3,(H,30,33)
InChIKeyCCVFMYRCNJFCRQ-UHFFFAOYSA-N
XLogP4.48
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-3-pyridinyl)methyl]-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide?
The IUPAC name of N-[(6-fluoro-3-pyridinyl)methyl]-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide (CID 164572229) is N-[(6-fluoro-3-pyridinyl)methyl]-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide.
What is the SMILES notation for N-[(6-fluoro-3-pyridinyl)methyl]-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide?
The canonical SMILES for N-[(6-fluoro-3-pyridinyl)methyl]-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide is Cc1nocc1-c1ccc2c(=O)n(Cc3cccc(C(=O)NCc4ccc(F)nc4)c3)ccc2c1.
What is the InChIKey of N-[(6-fluoro-3-pyridinyl)methyl]-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide?
The InChIKey is CCVFMYRCNJFCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3/c1-17-24(16-35-31-17)20-6-7-23-21(12-20)9-10-32(27(23)34)15-18-3-2-4-22(11-18)26(33)30-14-19-5-8-25(28)29-13-19/h2-13,16H,14-15H2,1H3,(H,30,33).
What are the key properties of N-[(6-fluoro-3-pyridinyl)methyl]-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide?
N-[(6-fluoro-3-pyridinyl)methyl]-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide has a molecular weight of 468.49 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-3-pyridinyl)methyl]-3-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide is sourced from PubChem (CID 164572229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).