2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C30H33FN4O2 — CID 53002988

IUPAC2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESO=C(Cn1c(-c2ccc(F)cc2)nc2c(c1=O)CCN(Cc1ccccc1)C2)NCCC1=CCCCC1
InChIInChI=1S/C30H33FN4O2/c31-25-13-11-24(12-14-25)29-33-27-20-34(19-23-9-5-2-6-10-23)18-16-26(27)30(37)35(29)21-28(36)32-17-15-22-7-3-1-4-8-22/h2,5-7,9-14H,1,3-4,8,15-21H2,(H,32,36)
InChIKeyAQWFGISJQZKDJN-UHFFFAOYSA-N
MW500.62 g/mol
LogP4.61
Rot. Bonds8

About 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 53002988) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID53002988
Molecular FormulaC30H33FN4O2
Molecular Weight500.62 g/mol
Exact Mass500.26
IUPAC Name2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESO=C(Cn1c(-c2ccc(F)cc2)nc2c(c1=O)CCN(Cc1ccccc1)C2)NCCC1=CCCCC1
InChIInChI=1S/C30H33FN4O2/c31-25-13-11-24(12-14-25)29-33-27-20-34(19-23-9-5-2-6-10-23)18-16-26(27)30(37)35(29)21-28(36)32-17-15-22-7-3-1-4-8-22/h2,5-7,9-14H,1,3-4,8,15-21H2,(H,32,36)
InChIKeyAQWFGISJQZKDJN-UHFFFAOYSA-N
XLogP4.61
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 53002988) is 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is O=C(Cn1c(-c2ccc(F)cc2)nc2c(c1=O)CCN(Cc1ccccc1)C2)NCCC1=CCCCC1.
What is the InChIKey of 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is AQWFGISJQZKDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O2/c31-25-13-11-24(12-14-25)29-33-27-20-34(19-23-9-5-2-6-10-23)18-16-26(27)30(37)35(29)21-28(36)32-17-15-22-7-3-1-4-8-22/h2,5-7,9-14H,1,3-4,8,15-21H2,(H,32,36).
What are the key properties of 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 500.62 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-benzyl-2-(4-fluorophenyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 53002988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).