7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;ethene;2-methylindazole-4-carboxamide

C30H41F3N6O — CID 145451350

IUPAC7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;ethene;2-methylindazole-4-carboxamide
SMILESC=C.Cn1cc2c(C(N)=O)cccc2n1.FC(F)(F)CCc1ncc2c(n1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C19H28F3N3.C9H9N3O.C2H4/c20-19(21,22)10-6-18-23-14-16-8-12-25(13-9-17(16)24-18)11-7-15-4-2-1-3-5-15;1-12-5-7-6(9(10)13)3-2-4-8(7)11-12;1-2/h14-15H,1-13H2;2-5H,1H3,(H2,10,13);1-2H2
InChIKeyBSFDEVJHMALIHI-UHFFFAOYSA-N
MW558.69 g/mol
LogP5.82
Rot. Bonds6

About 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;ethene;2-methylindazole-4-carboxamide

7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;ethene;2-methylindazole-4-carboxamide (PubChem CID 145451350) has the molecular formula C30H41F3N6O and a molecular weight of 558.69 g/mol. Its IUPAC name is 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;ethene;2-methylindazole-4-carboxamide.

Molecular Properties

Compound Name7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;ethene;2-methylindazole-4-carboxamide
PubChem CID145451350
Molecular FormulaC30H41F3N6O
Molecular Weight558.69 g/mol
Exact Mass558.33
IUPAC Name7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;ethene;2-methylindazole-4-carboxamide
SMILESC=C.Cn1cc2c(C(N)=O)cccc2n1.FC(F)(F)CCc1ncc2c(n1)CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C19H28F3N3.C9H9N3O.C2H4/c20-19(21,22)10-6-18-23-14-16-8-12-25(13-9-17(16)24-18)11-7-15-4-2-1-3-5-15;1-12-5-7-6(9(10)13)3-2-4-8(7)11-12;1-2/h14-15H,1-13H2;2-5H,1H3,(H2,10,13);1-2H2
InChIKeyBSFDEVJHMALIHI-UHFFFAOYSA-N
XLogP5.82
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;ethene;2-methylindazole-4-carboxamide?
The IUPAC name of 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;ethene;2-methylindazole-4-carboxamide (CID 145451350) is 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;ethene;2-methylindazole-4-carboxamide.
What is the SMILES notation for 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;ethene;2-methylindazole-4-carboxamide?
The canonical SMILES for 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;ethene;2-methylindazole-4-carboxamide is C=C.Cn1cc2c(C(N)=O)cccc2n1.FC(F)(F)CCc1ncc2c(n1)CCN(CCC1CCCCC1)CC2.
What is the InChIKey of 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;ethene;2-methylindazole-4-carboxamide?
The InChIKey is BSFDEVJHMALIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3.C9H9N3O.C2H4/c20-19(21,22)10-6-18-23-14-16-8-12-25(13-9-17(16)24-18)11-7-15-4-2-1-3-5-15;1-12-5-7-6(9(10)13)3-2-4-8(7)11-12;1-2/h14-15H,1-13H2;2-5H,1H3,(H2,10,13);1-2H2.
What are the key properties of 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;ethene;2-methylindazole-4-carboxamide?
7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;ethene;2-methylindazole-4-carboxamide has a molecular weight of 558.69 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyclohexylethyl)-2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;ethene;2-methylindazole-4-carboxamide is sourced from PubChem (CID 145451350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).