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

C29H43F4N3O — CID 143062155

IUPAC3-(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
SMILESC/C=C(\C=C(/C)CCN1CCCC(CNC2=CC(CF)=C(N3CCOCC3)CC=C2)CC1)C(F)(F)CF
InChIInChI=1S/C29H43F4N3O/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/h3-4,7,18-19,24,34H,5-6,8-17,20-22H2,1-2H3/b23-18+,26-3+
InChIKeyRTSKEONWRFGEMB-QWFQFESBSA-N
MW525.68 g/mol
LogP5.97
Rot. Bonds11

About 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

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 (PubChem CID 143062155) has the molecular formula C29H43F4N3O and a molecular weight of 525.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID143062155
Molecular FormulaC29H43F4N3O
Molecular Weight525.68 g/mol
Exact Mass525.33
IUPAC Name3-(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
SMILESC/C=C(\C=C(/C)CCN1CCCC(CNC2=CC(CF)=C(N3CCOCC3)CC=C2)CC1)C(F)(F)CF
InChIInChI=1S/C29H43F4N3O/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/h3-4,7,18-19,24,34H,5-6,8-17,20-22H2,1-2H3/b23-18+,26-3+
InChIKeyRTSKEONWRFGEMB-QWFQFESBSA-N
XLogP5.97
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.68
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
buta-1,3-diene;(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine;ethane
CID 155709904
(E,7Z)-N-(3,4-dimethylpent-4-enyl)-N-(2-methoxyethyl)-5-methyl-7-(2-methylidenepiperidin-3-ylidene)hept-5-en-1-amine
CID 155709905

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 143062155) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\C=C(/C)CCN1CCCC(CNC2=CC(CF)=C(N3CCOCC3)CC=C2)CC1)C(F)(F)CF.
What is the InChIKey of 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?
The InChIKey is RTSKEONWRFGEMB-QWFQFESBSA-N. The full InChI is InChI=1S/C29H43F4N3O/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/h3-4,7,18-19,24,34H,5-6,8-17,20-22H2,1-2H3/b23-18+,26-3+.
What are the key properties of 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?
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 has a molecular weight of 525.68 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143062155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).