ethane;3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine;prop-1-yne

C34H53F4N3O — CID 143062154

IUPACethane;3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine;prop-1-yne
SMILESC#CC.C/C=C(\C=C(/C)CCN1CCCC(CNC2=CC(CF)=C(N3CCOCC3)CC=C2)CC1)C(F)(F)CF.CC
InChIInChI=1S/C29H43F4N3O.C3H4.C2H6/c1-3-26(29(32,33)22-31)18-23(2)9-12-35-11-5-6-24(10-13-35)21-34-27-7-4-8-28(25(19-27)20-30)36-14-16-37-17-15-36;1-3-2;1-2/h3-4,7,18-19,24,34H,5-6,8-17,20-22H2,1-2H3;1H,2H3;1-2H3/b23-18+,26-3+;;
InChIKeyFNYRVMYBVJOKJH-NEEDRBNKSA-N
MW595.81 g/mol
LogP7.63
Rot. Bonds11

About ethane;3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine;prop-1-yne

ethane;3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine;prop-1-yne (PubChem CID 143062154) has the molecular formula C34H53F4N3O and a molecular weight of 595.81 g/mol. Its IUPAC name is ethane;3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine;prop-1-yne.

Molecular Properties

Compound Nameethane;3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine;prop-1-yne
PubChem CID143062154
Molecular FormulaC34H53F4N3O
Molecular Weight595.81 g/mol
Exact Mass595.41
IUPAC Nameethane;3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine;prop-1-yne
SMILESC#CC.C/C=C(\C=C(/C)CCN1CCCC(CNC2=CC(CF)=C(N3CCOCC3)CC=C2)CC1)C(F)(F)CF.CC
InChIInChI=1S/C29H43F4N3O.C3H4.C2H6/c1-3-26(29(32,33)22-31)18-23(2)9-12-35-11-5-6-24(10-13-35)21-34-27-7-4-8-28(25(19-27)20-30)36-14-16-37-17-15-36;1-3-2;1-2/h3-4,7,18-19,24,34H,5-6,8-17,20-22H2,1-2H3;1H,2H3;1-2H3/b23-18+,26-3+;;
InChIKeyFNYRVMYBVJOKJH-NEEDRBNKSA-N
XLogP7.63
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine;prop-1-yne with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine;prop-1-yne?
The IUPAC name of ethane;3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine;prop-1-yne (CID 143062154) is ethane;3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine;prop-1-yne.
What is the SMILES notation for ethane;3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine;prop-1-yne?
The canonical SMILES for ethane;3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine;prop-1-yne is C#CC.C/C=C(\C=C(/C)CCN1CCCC(CNC2=CC(CF)=C(N3CCOCC3)CC=C2)CC1)C(F)(F)CF.CC.
What is the InChIKey of ethane;3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine;prop-1-yne?
The InChIKey is FNYRVMYBVJOKJH-NEEDRBNKSA-N. The full InChI is InChI=1S/C29H43F4N3O.C3H4.C2H6/c1-3-26(29(32,33)22-31)18-23(2)9-12-35-11-5-6-24(10-13-35)21-34-27-7-4-8-28(25(19-27)20-30)36-14-16-37-17-15-36;1-3-2;1-2/h3-4,7,18-19,24,34H,5-6,8-17,20-22H2,1-2H3;1H,2H3;1-2H3/b23-18+,26-3+;;.
What are the key properties of ethane;3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine;prop-1-yne?
ethane;3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine;prop-1-yne has a molecular weight of 595.81 g/mol, XLogP of 7.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(fluoromethyl)-N-[[1-[(3E,5E)-3-methyl-5-(1,1,2-trifluoroethyl)hepta-3,5-dienyl]azepan-4-yl]methyl]-4-morpholin-4-ylcyclohepta-1,3,6-trien-1-amine;prop-1-yne is sourced from PubChem (CID 143062154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).