3-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-6-methyl-7-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile

C27H28FN5O — CID 153379780

IUPAC3-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-6-methyl-7-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
SMILESC=C(F)/C=C(\C=C/C)n1c(-c2cnc(C(C)C)nc2)nc2c1CCC1C(C)C(=O)C(C#N)=CC21
InChIInChI=1S/C27H28FN5O/c1-6-7-20(10-16(4)28)33-23-9-8-21-17(5)25(34)18(12-29)11-22(21)24(23)32-27(33)19-13-30-26(15(2)3)31-14-19/h6-7,10-11,13-15,17,21-22H,4,8-9H2,1-3,5H3/b7-6+,20-10+
InChIKeyZUBXUDGZYINAJE-VCPLEAFOSA-N
MW457.55 g/mol
LogP5.68
Rot. Bonds5

About 3-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-6-methyl-7-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile

3-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-6-methyl-7-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile (PubChem CID 153379780) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-6-methyl-7-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile.

Molecular Properties

Compound Name3-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-6-methyl-7-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
PubChem CID153379780
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name3-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-6-methyl-7-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile
SMILESC=C(F)/C=C(\C=C/C)n1c(-c2cnc(C(C)C)nc2)nc2c1CCC1C(C)C(=O)C(C#N)=CC21
InChIInChI=1S/C27H28FN5O/c1-6-7-20(10-16(4)28)33-23-9-8-21-17(5)25(34)18(12-29)11-22(21)24(23)32-27(33)19-13-30-26(15(2)3)31-14-19/h6-7,10-11,13-15,17,21-22H,4,8-9H2,1-3,5H3/b7-6+,20-10+
InChIKeyZUBXUDGZYINAJE-VCPLEAFOSA-N
XLogP5.68
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-6-methyl-7-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile?
The IUPAC name of 3-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-6-methyl-7-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile (CID 153379780) is 3-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-6-methyl-7-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile.
What is the SMILES notation for 3-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-6-methyl-7-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile?
The canonical SMILES for 3-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-6-methyl-7-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile is C=C(F)/C=C(\C=C/C)n1c(-c2cnc(C(C)C)nc2)nc2c1CCC1C(C)C(=O)C(C#N)=CC21.
What is the InChIKey of 3-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-6-methyl-7-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile?
The InChIKey is ZUBXUDGZYINAJE-VCPLEAFOSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-6-7-20(10-16(4)28)33-23-9-8-21-17(5)25(34)18(12-29)11-22(21)24(23)32-27(33)19-13-30-26(15(2)3)31-14-19/h6-7,10-11,13-15,17,21-22H,4,8-9H2,1-3,5H3/b7-6+,20-10+.
What are the key properties of 3-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-6-methyl-7-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile?
3-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-6-methyl-7-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile has a molecular weight of 457.55 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-6-methyl-7-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-5,5a,6,9a-tetrahydro-4H-benzo[e]benzimidazole-8-carbonitrile is sourced from PubChem (CID 153379780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).