1-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-3-N-[(6E)-6-[(3Z,5Z)-6-methoxy-2-methyl-5-(4-methylimidazol-1-yl)octa-3,5,7-trienylidene]-2,3,4,5-tetrahydroazepin-7-yl]butane-1,3-diamine

C31H42FN5O — CID 143987666

IUPAC1-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-3-N-[(6E)-6-[(3Z,5Z)-6-methoxy-2-methyl-5-(4-methylimidazol-1-yl)octa-3,5,7-trienylidene]-2,3,4,5-tetrahydroazepin-7-yl]butane-1,3-diamine
SMILESC=C/C(OC)=C(\C=C/C(C)/C=C1\CCCCN=C1NC(C)CCNC1=CC=C(F)CC=C1)n1cnc(C)c1
InChIInChI=1S/C31H42FN5O/c1-6-30(38-5)29(37-21-25(4)35-22-37)16-13-23(2)20-26-10-7-8-18-34-31(26)36-24(3)17-19-33-28-12-9-11-27(32)14-15-28/h6,9,12-16,20-24,33H,1,7-8,10-11,17-19H2,2-5H3,(H,34,36)/b16-13-,26-20+,30-29-
InChIKeyIUJTVXGQRXVCEE-HLERAOFKSA-N
MW519.71 g/mol
LogP6.55
Rot. Bonds11

About 1-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-3-N-[(6E)-6-[(3Z,5Z)-6-methoxy-2-methyl-5-(4-methylimidazol-1-yl)octa-3,5,7-trienylidene]-2,3,4,5-tetrahydroazepin-7-yl]butane-1,3-diamine

1-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-3-N-[(6E)-6-[(3Z,5Z)-6-methoxy-2-methyl-5-(4-methylimidazol-1-yl)octa-3,5,7-trienylidene]-2,3,4,5-tetrahydroazepin-7-yl]butane-1,3-diamine (PubChem CID 143987666) has the molecular formula C31H42FN5O and a molecular weight of 519.71 g/mol. Its IUPAC name is 1-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-3-N-[(6E)-6-[(3Z,5Z)-6-methoxy-2-methyl-5-(4-methylimidazol-1-yl)octa-3,5,7-trienylidene]-2,3,4,5-tetrahydroazepin-7-yl]butane-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-3-N-[(6E)-6-[(3Z,5Z)-6-methoxy-2-methyl-5-(4-methylimidazol-1-yl)octa-3,5,7-trienylidene]-2,3,4,5-tetrahydroazepin-7-yl]butane-1,3-diamine
PubChem CID143987666
Molecular FormulaC31H42FN5O
Molecular Weight519.71 g/mol
Exact Mass519.34
IUPAC Name1-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-3-N-[(6E)-6-[(3Z,5Z)-6-methoxy-2-methyl-5-(4-methylimidazol-1-yl)octa-3,5,7-trienylidene]-2,3,4,5-tetrahydroazepin-7-yl]butane-1,3-diamine
SMILESC=C/C(OC)=C(\C=C/C(C)/C=C1\CCCCN=C1NC(C)CCNC1=CC=C(F)CC=C1)n1cnc(C)c1
InChIInChI=1S/C31H42FN5O/c1-6-30(38-5)29(37-21-25(4)35-22-37)16-13-23(2)20-26-10-7-8-18-34-31(26)36-24(3)17-19-33-28-12-9-11-27(32)14-15-28/h6,9,12-16,20-24,33H,1,7-8,10-11,17-19H2,2-5H3,(H,34,36)/b16-13-,26-20+,30-29-
InChIKeyIUJTVXGQRXVCEE-HLERAOFKSA-N
XLogP6.55
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-3-N-[(6E)-6-[(3Z,5Z)-6-methoxy-2-methyl-5-(4-methylimidazol-1-yl)octa-3,5,7-trienylidene]-2,3,4,5-tetrahydroazepin-7-yl]butane-1,3-diamine?
The IUPAC name of 1-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-3-N-[(6E)-6-[(3Z,5Z)-6-methoxy-2-methyl-5-(4-methylimidazol-1-yl)octa-3,5,7-trienylidene]-2,3,4,5-tetrahydroazepin-7-yl]butane-1,3-diamine (CID 143987666) is 1-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-3-N-[(6E)-6-[(3Z,5Z)-6-methoxy-2-methyl-5-(4-methylimidazol-1-yl)octa-3,5,7-trienylidene]-2,3,4,5-tetrahydroazepin-7-yl]butane-1,3-diamine.
What is the SMILES notation for 1-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-3-N-[(6E)-6-[(3Z,5Z)-6-methoxy-2-methyl-5-(4-methylimidazol-1-yl)octa-3,5,7-trienylidene]-2,3,4,5-tetrahydroazepin-7-yl]butane-1,3-diamine?
The canonical SMILES for 1-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-3-N-[(6E)-6-[(3Z,5Z)-6-methoxy-2-methyl-5-(4-methylimidazol-1-yl)octa-3,5,7-trienylidene]-2,3,4,5-tetrahydroazepin-7-yl]butane-1,3-diamine is C=C/C(OC)=C(\C=C/C(C)/C=C1\CCCCN=C1NC(C)CCNC1=CC=C(F)CC=C1)n1cnc(C)c1.
What is the InChIKey of 1-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-3-N-[(6E)-6-[(3Z,5Z)-6-methoxy-2-methyl-5-(4-methylimidazol-1-yl)octa-3,5,7-trienylidene]-2,3,4,5-tetrahydroazepin-7-yl]butane-1,3-diamine?
The InChIKey is IUJTVXGQRXVCEE-HLERAOFKSA-N. The full InChI is InChI=1S/C31H42FN5O/c1-6-30(38-5)29(37-21-25(4)35-22-37)16-13-23(2)20-26-10-7-8-18-34-31(26)36-24(3)17-19-33-28-12-9-11-27(32)14-15-28/h6,9,12-16,20-24,33H,1,7-8,10-11,17-19H2,2-5H3,(H,34,36)/b16-13-,26-20+,30-29-.
What are the key properties of 1-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-3-N-[(6E)-6-[(3Z,5Z)-6-methoxy-2-methyl-5-(4-methylimidazol-1-yl)octa-3,5,7-trienylidene]-2,3,4,5-tetrahydroazepin-7-yl]butane-1,3-diamine?
1-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-3-N-[(6E)-6-[(3Z,5Z)-6-methoxy-2-methyl-5-(4-methylimidazol-1-yl)octa-3,5,7-trienylidene]-2,3,4,5-tetrahydroazepin-7-yl]butane-1,3-diamine has a molecular weight of 519.71 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-fluorocyclohepta-1,3,6-trien-1-yl)-3-N-[(6E)-6-[(3Z,5Z)-6-methoxy-2-methyl-5-(4-methylimidazol-1-yl)octa-3,5,7-trienylidene]-2,3,4,5-tetrahydroazepin-7-yl]butane-1,3-diamine is sourced from PubChem (CID 143987666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).