4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide

C23H27N7O — CID 166881429

IUPAC4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide
SMILESC/C(N)=C1\c2ccc(-c3cnn(C)c3)cc2C(Nc2ccc(C(N)=O)cc2)CCN1N
InChIInChI=1S/C23H27N7O/c1-14(24)22-19-8-5-16(17-12-27-29(2)13-17)11-20(19)21(9-10-30(22)26)28-18-6-3-15(4-7-18)23(25)31/h3-8,11-13,21,28H,9-10,24,26H2,1-2H3,(H2,25,31)/b22-14-
InChIKeyMOXSIJPZDOHMIC-HMAPJEAMSA-N
MW417.52 g/mol
LogP2.57
Rot. Bonds4

About 4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide

4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide (PubChem CID 166881429) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide
PubChem CID166881429
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide
SMILESC/C(N)=C1\c2ccc(-c3cnn(C)c3)cc2C(Nc2ccc(C(N)=O)cc2)CCN1N
InChIInChI=1S/C23H27N7O/c1-14(24)22-19-8-5-16(17-12-27-29(2)13-17)11-20(19)21(9-10-30(22)26)28-18-6-3-15(4-7-18)23(25)31/h3-8,11-13,21,28H,9-10,24,26H2,1-2H3,(H2,25,31)/b22-14-
InChIKeyMOXSIJPZDOHMIC-HMAPJEAMSA-N
XLogP2.57
TPSA128.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide?
The IUPAC name of 4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide (CID 166881429) is 4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide.
What is the SMILES notation for 4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide?
The canonical SMILES for 4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide is C/C(N)=C1\c2ccc(-c3cnn(C)c3)cc2C(Nc2ccc(C(N)=O)cc2)CCN1N.
What is the InChIKey of 4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide?
The InChIKey is MOXSIJPZDOHMIC-HMAPJEAMSA-N. The full InChI is InChI=1S/C23H27N7O/c1-14(24)22-19-8-5-16(17-12-27-29(2)13-17)11-20(19)21(9-10-30(22)26)28-18-6-3-15(4-7-18)23(25)31/h3-8,11-13,21,28H,9-10,24,26H2,1-2H3,(H2,25,31)/b22-14-.
What are the key properties of 4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide?
4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide has a molecular weight of 417.52 g/mol, XLogP of 2.57, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1Z)-2-amino-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-4,5-dihydro-3H-2-benzazepin-5-yl]amino]benzamide is sourced from PubChem (CID 166881429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).