(Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol

C22H26F4N2O — CID 143024750

IUPAC(Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(C/C(N)=C/C1=CCC=CC=N1)C(F)(F)F
InChIInChI=1S/C22H26F4N2O/c1-15-8-9-16(23)11-19(15)20(2,3)14-21(29,22(24,25)26)13-17(27)12-18-7-5-4-6-10-28-18/h4,6-12,29H,5,13-14,27H2,1-3H3/b17-12-
InChIKeyJCYUCWOITDZADJ-ATVHPVEESA-N
MW410.46 g/mol
LogP5.24
Rot. Bonds6

About (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol

(Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol (PubChem CID 143024750) has the molecular formula C22H26F4N2O and a molecular weight of 410.46 g/mol. Its IUPAC name is (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol.

Molecular Properties

Compound Name(Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol
PubChem CID143024750
Molecular FormulaC22H26F4N2O
Molecular Weight410.46 g/mol
Exact Mass410.20
IUPAC Name(Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(C/C(N)=C/C1=CCC=CC=N1)C(F)(F)F
InChIInChI=1S/C22H26F4N2O/c1-15-8-9-16(23)11-19(15)20(2,3)14-21(29,22(24,25)26)13-17(27)12-18-7-5-4-6-10-28-18/h4,6-12,29H,5,13-14,27H2,1-3H3/b17-12-
InChIKeyJCYUCWOITDZADJ-ATVHPVEESA-N
XLogP5.24
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.46
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol?
The IUPAC name of (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol (CID 143024750) is (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol.
What is the SMILES notation for (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol?
The canonical SMILES for (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol is Cc1ccc(F)cc1C(C)(C)CC(O)(C/C(N)=C/C1=CCC=CC=N1)C(F)(F)F.
What is the InChIKey of (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol?
The InChIKey is JCYUCWOITDZADJ-ATVHPVEESA-N. The full InChI is InChI=1S/C22H26F4N2O/c1-15-8-9-16(23)11-19(15)20(2,3)14-21(29,22(24,25)26)13-17(27)12-18-7-5-4-6-10-28-18/h4,6-12,29H,5,13-14,27H2,1-3H3/b17-12-.
What are the key properties of (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol?
(Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol has a molecular weight of 410.46 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-1-(4H-azepin-2-yl)-6-(5-fluoro-2-methylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-en-4-ol is sourced from PubChem (CID 143024750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).