1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

C22H23ClF3N3O — CID 143422658

IUPAC1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESC/N=C(\C)c1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1
InChIInChI=1S/C22H23ClF3N3O/c1-14(27-2)16-5-3-15(4-6-16)13-28-20-18-10-12-29(21(30)22(24,25)26)11-9-17(18)7-8-19(20)23/h3-8,28H,9-13H2,1-2H3/b27-14+
InChIKeyKCAPMMXIXDMKHY-MZJWZYIUSA-N
MW437.89 g/mol
LogP4.88
Rot. Bonds4

About 1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 143422658) has the molecular formula C22H23ClF3N3O and a molecular weight of 437.89 g/mol. Its IUPAC name is 1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
PubChem CID143422658
Molecular FormulaC22H23ClF3N3O
Molecular Weight437.89 g/mol
Exact Mass437.15
IUPAC Name1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESC/N=C(\C)c1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1
InChIInChI=1S/C22H23ClF3N3O/c1-14(27-2)16-5-3-15(4-6-16)13-28-20-18-10-12-29(21(30)22(24,25)26)11-9-17(18)7-8-19(20)23/h3-8,28H,9-13H2,1-2H3/b27-14+
InChIKeyKCAPMMXIXDMKHY-MZJWZYIUSA-N
XLogP4.88
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 143422658) is 1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is C/N=C(\C)c1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1.
What is the InChIKey of 1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is KCAPMMXIXDMKHY-MZJWZYIUSA-N. The full InChI is InChI=1S/C22H23ClF3N3O/c1-14(27-2)16-5-3-15(4-6-16)13-28-20-18-10-12-29(21(30)22(24,25)26)11-9-17(18)7-8-19(20)23/h3-8,28H,9-13H2,1-2H3/b27-14+.
What are the key properties of 1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 437.89 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-6-[[4-(C,N-dimethylcarbonimidoyl)phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 143422658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).