5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

C26H37FN4O2 — CID 123278872

IUPAC5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESC/N=C/C1CCC(c2ncc3c(n2)CCN(CCC2CCC4C(=O)OCC4C2C)C3)C(F)C1
InChIInChI=1S/C26H37FN4O2/c1-16-18(4-6-20-22(16)15-33-26(20)32)7-9-31-10-8-24-19(14-31)13-29-25(30-24)21-5-3-17(12-28-2)11-23(21)27/h12-13,16-18,20-23H,3-11,14-15H2,1-2H3/b28-12+
InChIKeyUEEUYYOWRJQCTL-KVSWJAHQSA-N
MW456.61 g/mol
LogP3.98
Rot. Bonds5

About 5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 123278872) has the molecular formula C26H37FN4O2 and a molecular weight of 456.61 g/mol. Its IUPAC name is 5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID123278872
Molecular FormulaC26H37FN4O2
Molecular Weight456.61 g/mol
Exact Mass456.29
IUPAC Name5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESC/N=C/C1CCC(c2ncc3c(n2)CCN(CCC2CCC4C(=O)OCC4C2C)C3)C(F)C1
InChIInChI=1S/C26H37FN4O2/c1-16-18(4-6-20-22(16)15-33-26(20)32)7-9-31-10-8-24-19(14-31)13-29-25(30-24)21-5-3-17(12-28-2)11-23(21)27/h12-13,16-18,20-23H,3-11,14-15H2,1-2H3/b28-12+
InChIKeyUEEUYYOWRJQCTL-KVSWJAHQSA-N
XLogP3.98
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 123278872) is 5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is C/N=C/C1CCC(c2ncc3c(n2)CCN(CCC2CCC4C(=O)OCC4C2C)C3)C(F)C1.
What is the InChIKey of 5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is UEEUYYOWRJQCTL-KVSWJAHQSA-N. The full InChI is InChI=1S/C26H37FN4O2/c1-16-18(4-6-20-22(16)15-33-26(20)32)7-9-31-10-8-24-19(14-31)13-29-25(30-24)21-5-3-17(12-28-2)11-23(21)27/h12-13,16-18,20-23H,3-11,14-15H2,1-2H3/b28-12+.
What are the key properties of 5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 456.61 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-fluoro-4-(methyliminomethyl)cyclohexyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 123278872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).