(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

C23H28FN5 — CID 166878335

IUPAC(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
SMILESC/C(N)=C1\c2ccc(C3=CCNCC3)cc2C(Nc2ccccc2F)CCN1N
InChIInChI=1S/C23H28FN5/c1-15(25)23-18-7-6-17(16-8-11-27-12-9-16)14-19(18)21(10-13-29(23)26)28-22-5-3-2-4-20(22)24/h2-8,14,21,27-28H,9-13,25-26H2,1H3/b23-15-
InChIKeyXWPUMHJRUYCTMP-HAHDFKILSA-N
MW393.51 g/mol
LogP3.58
Rot. Bonds3

About (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

(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 (PubChem CID 166878335) has the molecular formula C23H28FN5 and a molecular weight of 393.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166878335
Molecular FormulaC23H28FN5
Molecular Weight393.51 g/mol
Exact Mass393.23
IUPAC Name(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
SMILESC/C(N)=C1\c2ccc(C3=CCNCC3)cc2C(Nc2ccccc2F)CCN1N
InChIInChI=1S/C23H28FN5/c1-15(25)23-18-7-6-17(16-8-11-27-12-9-16)14-19(18)21(10-13-29(23)26)28-22-5-3-2-4-20(22)24/h2-8,14,21,27-28H,9-13,25-26H2,1H3/b23-15-
InChIKeyXWPUMHJRUYCTMP-HAHDFKILSA-N
XLogP3.58
TPSA79.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(N)=C1\c2ccc(C3=CCNCC3)cc2C(Nc2ccccc2F)CCN1N.
What is the InChIKey of (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?
The InChIKey is XWPUMHJRUYCTMP-HAHDFKILSA-N. The full InChI is InChI=1S/C23H28FN5/c1-15(25)23-18-7-6-17(16-8-11-27-12-9-16)14-19(18)21(10-13-29(23)26)28-22-5-3-2-4-20(22)24/h2-8,14,21,27-28H,9-13,25-26H2,1H3/b23-15-.
What are the key properties of (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?
(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 has a molecular weight of 393.51 g/mol, XLogP of 3.58, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166878335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).