(4R)-4-cyano-N-[[2-[(3Z,5Z)-5-fluoro-6-methoxyhepta-1,3,5-trien-4-yl]-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-1H-isochromene-6-carboxamide

C28H25FN4O3 — CID 156819298

IUPAC(4R)-4-cyano-N-[[2-[(3Z,5Z)-5-fluoro-6-methoxyhepta-1,3,5-trien-4-yl]-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESC=C/C=C(C(\F)=C(/C)OC)/c1ccc2cnc(CNC(=O)c3ccc4c(c3)[C@H](C#N)COC4)cc2n1
InChIInChI=1S/C28H25FN4O3/c1-4-5-23(27(29)17(2)35-3)25-9-8-19-13-31-22(11-26(19)33-25)14-32-28(34)18-6-7-20-15-36-16-21(12-30)24(20)10-18/h4-11,13,21H,1,14-16H2,2-3H3,(H,32,34)/b23-5-,27-17-/t21-/m1/s1
InChIKeyPZJQOTDYZMWTOQ-QLPSLRDZSA-N
MW484.53 g/mol
LogP5.11
Rot. Bonds7

About (4R)-4-cyano-N-[[2-[(3Z,5Z)-5-fluoro-6-methoxyhepta-1,3,5-trien-4-yl]-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-1H-isochromene-6-carboxamide

(4R)-4-cyano-N-[[2-[(3Z,5Z)-5-fluoro-6-methoxyhepta-1,3,5-trien-4-yl]-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-1H-isochromene-6-carboxamide (PubChem CID 156819298) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is (4R)-4-cyano-N-[[2-[(3Z,5Z)-5-fluoro-6-methoxyhepta-1,3,5-trien-4-yl]-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-1H-isochromene-6-carboxamide.

Molecular Properties

Compound Name(4R)-4-cyano-N-[[2-[(3Z,5Z)-5-fluoro-6-methoxyhepta-1,3,5-trien-4-yl]-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-1H-isochromene-6-carboxamide
PubChem CID156819298
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC Name(4R)-4-cyano-N-[[2-[(3Z,5Z)-5-fluoro-6-methoxyhepta-1,3,5-trien-4-yl]-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-1H-isochromene-6-carboxamide
SMILESC=C/C=C(C(\F)=C(/C)OC)/c1ccc2cnc(CNC(=O)c3ccc4c(c3)[C@H](C#N)COC4)cc2n1
InChIInChI=1S/C28H25FN4O3/c1-4-5-23(27(29)17(2)35-3)25-9-8-19-13-31-22(11-26(19)33-25)14-32-28(34)18-6-7-20-15-36-16-21(12-30)24(20)10-18/h4-11,13,21H,1,14-16H2,2-3H3,(H,32,34)/b23-5-,27-17-/t21-/m1/s1
InChIKeyPZJQOTDYZMWTOQ-QLPSLRDZSA-N
XLogP5.11
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-cyano-N-[[2-[(3Z,5Z)-5-fluoro-6-methoxyhepta-1,3,5-trien-4-yl]-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The IUPAC name of (4R)-4-cyano-N-[[2-[(3Z,5Z)-5-fluoro-6-methoxyhepta-1,3,5-trien-4-yl]-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-1H-isochromene-6-carboxamide (CID 156819298) is (4R)-4-cyano-N-[[2-[(3Z,5Z)-5-fluoro-6-methoxyhepta-1,3,5-trien-4-yl]-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-1H-isochromene-6-carboxamide.
What is the SMILES notation for (4R)-4-cyano-N-[[2-[(3Z,5Z)-5-fluoro-6-methoxyhepta-1,3,5-trien-4-yl]-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The canonical SMILES for (4R)-4-cyano-N-[[2-[(3Z,5Z)-5-fluoro-6-methoxyhepta-1,3,5-trien-4-yl]-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-1H-isochromene-6-carboxamide is C=C/C=C(C(\F)=C(/C)OC)/c1ccc2cnc(CNC(=O)c3ccc4c(c3)[C@H](C#N)COC4)cc2n1.
What is the InChIKey of (4R)-4-cyano-N-[[2-[(3Z,5Z)-5-fluoro-6-methoxyhepta-1,3,5-trien-4-yl]-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
The InChIKey is PZJQOTDYZMWTOQ-QLPSLRDZSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-4-5-23(27(29)17(2)35-3)25-9-8-19-13-31-22(11-26(19)33-25)14-32-28(34)18-6-7-20-15-36-16-21(12-30)24(20)10-18/h4-11,13,21H,1,14-16H2,2-3H3,(H,32,34)/b23-5-,27-17-/t21-/m1/s1.
What are the key properties of (4R)-4-cyano-N-[[2-[(3Z,5Z)-5-fluoro-6-methoxyhepta-1,3,5-trien-4-yl]-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-1H-isochromene-6-carboxamide?
(4R)-4-cyano-N-[[2-[(3Z,5Z)-5-fluoro-6-methoxyhepta-1,3,5-trien-4-yl]-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-1H-isochromene-6-carboxamide has a molecular weight of 484.53 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-cyano-N-[[2-[(3Z,5Z)-5-fluoro-6-methoxyhepta-1,3,5-trien-4-yl]-1,6-naphthyridin-7-yl]methyl]-3,4-dihydro-1H-isochromene-6-carboxamide is sourced from PubChem (CID 156819298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).