3-fluoro-N-[(6-fluoro-3-pyridinyl)methyl]-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide

C27H20F2N4O3 — CID 164572231

IUPAC3-fluoro-N-[(6-fluoro-3-pyridinyl)methyl]-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide
SMILESCc1nocc1-c1ccc2c(=O)n(Cc3cc(F)cc(C(=O)NCc4ccc(F)nc4)c3)ccc2c1
InChIInChI=1S/C27H20F2N4O3/c1-16-24(15-36-32-16)19-3-4-23-20(10-19)6-7-33(27(23)35)14-18-8-21(11-22(28)9-18)26(34)31-13-17-2-5-25(29)30-12-17/h2-12,15H,13-14H2,1H3,(H,31,34)
InChIKeyTZZOKWXBTQCJTN-UHFFFAOYSA-N
MW486.48 g/mol
LogP4.62
Rot. Bonds6

About 3-fluoro-N-[(6-fluoro-3-pyridinyl)methyl]-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide

3-fluoro-N-[(6-fluoro-3-pyridinyl)methyl]-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide (PubChem CID 164572231) has the molecular formula C27H20F2N4O3 and a molecular weight of 486.48 g/mol. Its IUPAC name is 3-fluoro-N-[(6-fluoro-3-pyridinyl)methyl]-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(6-fluoro-3-pyridinyl)methyl]-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide
PubChem CID164572231
Molecular FormulaC27H20F2N4O3
Molecular Weight486.48 g/mol
Exact Mass486.15
IUPAC Name3-fluoro-N-[(6-fluoro-3-pyridinyl)methyl]-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide
SMILESCc1nocc1-c1ccc2c(=O)n(Cc3cc(F)cc(C(=O)NCc4ccc(F)nc4)c3)ccc2c1
InChIInChI=1S/C27H20F2N4O3/c1-16-24(15-36-32-16)19-3-4-23-20(10-19)6-7-33(27(23)35)14-18-8-21(11-22(28)9-18)26(34)31-13-17-2-5-25(29)30-12-17/h2-12,15H,13-14H2,1H3,(H,31,34)
InChIKeyTZZOKWXBTQCJTN-UHFFFAOYSA-N
XLogP4.62
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.62
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 3-fluoro-N-[(6-fluoro-3-pyridinyl)methyl]-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-[(6-fluoro-3-pyridinyl)methyl]-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide (CID 164572231) is 3-fluoro-N-[(6-fluoro-3-pyridinyl)methyl]-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(6-fluoro-3-pyridinyl)methyl]-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-[(6-fluoro-3-pyridinyl)methyl]-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide is Cc1nocc1-c1ccc2c(=O)n(Cc3cc(F)cc(C(=O)NCc4ccc(F)nc4)c3)ccc2c1.
What is the InChIKey of 3-fluoro-N-[(6-fluoro-3-pyridinyl)methyl]-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide?
The InChIKey is TZZOKWXBTQCJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O3/c1-16-24(15-36-32-16)19-3-4-23-20(10-19)6-7-33(27(23)35)14-18-8-21(11-22(28)9-18)26(34)31-13-17-2-5-25(29)30-12-17/h2-12,15H,13-14H2,1H3,(H,31,34).
What are the key properties of 3-fluoro-N-[(6-fluoro-3-pyridinyl)methyl]-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide?
3-fluoro-N-[(6-fluoro-3-pyridinyl)methyl]-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide has a molecular weight of 486.48 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(6-fluoro-3-pyridinyl)methyl]-5-[[6-(3-methyl-1,2-oxazol-4-yl)-1-oxoisoquinolin-2-yl]methyl]benzamide is sourced from PubChem (CID 164572231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).