N-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-N-[1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]formamide

C25H28ClN5O — CID 166877987

IUPACN-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-N-[1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]formamide
SMILESC=C/C=C(\C=C(/C)Cl)N(C=O)C1CCn2nnc(C)c2-c2ccc(C3=CCNCC3)cc21
InChIInChI=1S/C25H28ClN5O/c1-4-5-21(14-17(2)26)30(16-32)24-10-13-31-25(18(3)28-29-31)22-7-6-20(15-23(22)24)19-8-11-27-12-9-19/h4-8,14-16,24,27H,1,9-13H2,2-3H3/b17-14+,21-5+
InChIKeyCHBGTQWDWUDBCO-RWYKNCLLSA-N
MW449.99 g/mol
LogP4.75
Rot. Bonds6

About N-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-N-[1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]formamide

N-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-N-[1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]formamide (PubChem CID 166877987) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is N-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-N-[1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]formamide.

Molecular Properties

Compound NameN-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-N-[1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]formamide
PubChem CID166877987
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC NameN-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-N-[1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]formamide
SMILESC=C/C=C(\C=C(/C)Cl)N(C=O)C1CCn2nnc(C)c2-c2ccc(C3=CCNCC3)cc21
InChIInChI=1S/C25H28ClN5O/c1-4-5-21(14-17(2)26)30(16-32)24-10-13-31-25(18(3)28-29-31)22-7-6-20(15-23(22)24)19-8-11-27-12-9-19/h4-8,14-16,24,27H,1,9-13H2,2-3H3/b17-14+,21-5+
InChIKeyCHBGTQWDWUDBCO-RWYKNCLLSA-N
XLogP4.75
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-N-[1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]formamide?
The IUPAC name of N-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-N-[1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]formamide (CID 166877987) is N-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-N-[1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]formamide.
What is the SMILES notation for N-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-N-[1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]formamide?
The canonical SMILES for N-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-N-[1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]formamide is C=C/C=C(\C=C(/C)Cl)N(C=O)C1CCn2nnc(C)c2-c2ccc(C3=CCNCC3)cc21.
What is the InChIKey of N-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-N-[1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]formamide?
The InChIKey is CHBGTQWDWUDBCO-RWYKNCLLSA-N. The full InChI is InChI=1S/C25H28ClN5O/c1-4-5-21(14-17(2)26)30(16-32)24-10-13-31-25(18(3)28-29-31)22-7-6-20(15-23(22)24)19-8-11-27-12-9-19/h4-8,14-16,24,27H,1,9-13H2,2-3H3/b17-14+,21-5+.
What are the key properties of N-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-N-[1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]formamide?
N-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-N-[1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]formamide has a molecular weight of 449.99 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-N-[1-methyl-9-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl]formamide is sourced from PubChem (CID 166877987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).