(1Z)-1-[1-[amino(methyl)amino]ethylidene]-N-(3-chloro-4-fluorophenyl)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine

C27H35ClFN5 — CID 166878269

IUPAC(1Z)-1-[1-[amino(methyl)amino]ethylidene]-N-(3-chloro-4-fluorophenyl)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine
SMILESC/C(=C1/NCCC(Nc2ccc(F)c(Cl)c2)c2cc(C3=CCN(C(C)C)CC3)ccc21)N(C)N
InChIInChI=1S/C27H35ClFN5/c1-17(2)34-13-10-19(11-14-34)20-5-7-22-23(15-20)26(9-12-31-27(22)18(3)33(4)30)32-21-6-8-25(29)24(28)16-21/h5-8,10,15-17,26,31-32H,9,11-14,30H2,1-4H3/b27-18-
InChIKeyMLYZDCIVMFHRLV-IMRQLAEWSA-N
MW484.06 g/mol
LogP5.62
Rot. Bonds5

About (1Z)-1-[1-[amino(methyl)amino]ethylidene]-N-(3-chloro-4-fluorophenyl)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine

(1Z)-1-[1-[amino(methyl)amino]ethylidene]-N-(3-chloro-4-fluorophenyl)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine (PubChem CID 166878269) has the molecular formula C27H35ClFN5 and a molecular weight of 484.06 g/mol. Its IUPAC name is (1Z)-1-[1-[amino(methyl)amino]ethylidene]-N-(3-chloro-4-fluorophenyl)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine.

Molecular Properties

Compound Name(1Z)-1-[1-[amino(methyl)amino]ethylidene]-N-(3-chloro-4-fluorophenyl)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine
PubChem CID166878269
Molecular FormulaC27H35ClFN5
Molecular Weight484.06 g/mol
Exact Mass483.26
IUPAC Name(1Z)-1-[1-[amino(methyl)amino]ethylidene]-N-(3-chloro-4-fluorophenyl)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine
SMILESC/C(=C1/NCCC(Nc2ccc(F)c(Cl)c2)c2cc(C3=CCN(C(C)C)CC3)ccc21)N(C)N
InChIInChI=1S/C27H35ClFN5/c1-17(2)34-13-10-19(11-14-34)20-5-7-22-23(15-20)26(9-12-31-27(22)18(3)33(4)30)32-21-6-8-25(29)24(28)16-21/h5-8,10,15-17,26,31-32H,9,11-14,30H2,1-4H3/b27-18-
InChIKeyMLYZDCIVMFHRLV-IMRQLAEWSA-N
XLogP5.62
TPSA56.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.06
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1Z)-1-[1-[amino(methyl)amino]ethylidene]-N-(3-chloro-4-fluorophenyl)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine with MolForge

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Related Compounds

1-[4-[(1Z)-1-(1-aminoethylidene)-5-(4-fluoro-3-methylanilino)-2,3,4,5-tetrahydro-2-benzazepin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 166878214
(7S)-N-(3-chlorophenyl)-1-methyl-9-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155042798
(1Z)-7-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-N-(2-fluoro-5-methylphenyl)-1-(1-hydrazinylethylidene)-2,3,4,5-tetrahydro-2-benzazepin-5-amine
CID 166878058
CID 163972281
CID 163972281
N-(3-chloro-4-fluorophenyl)-9-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine;2,2,2-trifluoroacetic acid
CID 169424560
(1Z)-1-(1-aminoethylidene)-N-(3-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine
CID 166877681
2-[4-[[(1Z)-1-(1-aminoethylidene)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol
CID 166878212
3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol
CID 166878475
(1Z)-1-(1-aminoethylidene)-N-(3-methyl-2-phosphanylphenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine
CID 166878360
N-(3-chlorophenyl)-1-methyl-9-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
CID 155043075
(1Z)-1-(1-aminoethylidene)-5-N-(2-fluorophenyl)-7-(1,2,3,6-tetrahydropyridin-4-yl)-4,5-dihydro-3H-2-benzazepine-2,5-diamine
CID 166878335
1-(4-chlorophenyl)-2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 67948856

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[1-[amino(methyl)amino]ethylidene]-N-(3-chloro-4-fluorophenyl)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?
The IUPAC name of (1Z)-1-[1-[amino(methyl)amino]ethylidene]-N-(3-chloro-4-fluorophenyl)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine (CID 166878269) is (1Z)-1-[1-[amino(methyl)amino]ethylidene]-N-(3-chloro-4-fluorophenyl)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine.
What is the SMILES notation for (1Z)-1-[1-[amino(methyl)amino]ethylidene]-N-(3-chloro-4-fluorophenyl)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?
The canonical SMILES for (1Z)-1-[1-[amino(methyl)amino]ethylidene]-N-(3-chloro-4-fluorophenyl)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine is C/C(=C1/NCCC(Nc2ccc(F)c(Cl)c2)c2cc(C3=CCN(C(C)C)CC3)ccc21)N(C)N.
What is the InChIKey of (1Z)-1-[1-[amino(methyl)amino]ethylidene]-N-(3-chloro-4-fluorophenyl)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?
The InChIKey is MLYZDCIVMFHRLV-IMRQLAEWSA-N. The full InChI is InChI=1S/C27H35ClFN5/c1-17(2)34-13-10-19(11-14-34)20-5-7-22-23(15-20)26(9-12-31-27(22)18(3)33(4)30)32-21-6-8-25(29)24(28)16-21/h5-8,10,15-17,26,31-32H,9,11-14,30H2,1-4H3/b27-18-.
What are the key properties of (1Z)-1-[1-[amino(methyl)amino]ethylidene]-N-(3-chloro-4-fluorophenyl)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine?
(1Z)-1-[1-[amino(methyl)amino]ethylidene]-N-(3-chloro-4-fluorophenyl)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine has a molecular weight of 484.06 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[1-[amino(methyl)amino]ethylidene]-N-(3-chloro-4-fluorophenyl)-7-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-amine is sourced from PubChem (CID 166878269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).