(1Z)-N-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)-1-(1-hydrazinylethylidene)-8-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-2-benzazocin-6-amine

C29H40FN5 — CID 166877954

IUPAC(1Z)-N-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)-1-(1-hydrazinylethylidene)-8-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-2-benzazocin-6-amine
SMILESCC1=CC(NC2CCCN/C(=C(/C)NN)c3ccc(C4=CCN(C(C)C)CC4)cc32)=CCC=C1F
InChIInChI=1S/C29H40FN5/c1-19(2)35-15-12-22(13-16-35)23-10-11-25-26(18-23)28(9-6-14-32-29(25)21(4)34-31)33-24-7-5-8-27(30)20(3)17-24/h7-8,10-12,17-19,28,32-34H,5-6,9,13-16,31H2,1-4H3/b29-21-
InChIKeyMGEXXAYPWHDALX-ANYBSYGZSA-N
MW477.67 g/mol
LogP5.44
Rot. Bonds5

About (1Z)-N-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)-1-(1-hydrazinylethylidene)-8-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-2-benzazocin-6-amine

(1Z)-N-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)-1-(1-hydrazinylethylidene)-8-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-2-benzazocin-6-amine (PubChem CID 166877954) has the molecular formula C29H40FN5 and a molecular weight of 477.67 g/mol. Its IUPAC name is (1Z)-N-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)-1-(1-hydrazinylethylidene)-8-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-2-benzazocin-6-amine.

Molecular Properties

Compound Name(1Z)-N-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)-1-(1-hydrazinylethylidene)-8-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-2-benzazocin-6-amine
PubChem CID166877954
Molecular FormulaC29H40FN5
Molecular Weight477.67 g/mol
Exact Mass477.33
IUPAC Name(1Z)-N-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)-1-(1-hydrazinylethylidene)-8-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-2-benzazocin-6-amine
SMILESCC1=CC(NC2CCCN/C(=C(/C)NN)c3ccc(C4=CCN(C(C)C)CC4)cc32)=CCC=C1F
InChIInChI=1S/C29H40FN5/c1-19(2)35-15-12-22(13-16-35)23-10-11-25-26(18-23)28(9-6-14-32-29(25)21(4)34-31)33-24-7-5-8-27(30)20(3)17-24/h7-8,10-12,17-19,28,32-34H,5-6,9,13-16,31H2,1-4H3/b29-21-
InChIKeyMGEXXAYPWHDALX-ANYBSYGZSA-N
XLogP5.44
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 55.44
H-Bond Donors ≤ 54
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)-N-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)-1-(1-hydrazinylethylidene)-8-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-2-benzazocin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z)-N-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)-1-(1-hydrazinylethylidene)-8-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-2-benzazocin-6-amine?
The IUPAC name of (1Z)-N-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)-1-(1-hydrazinylethylidene)-8-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-2-benzazocin-6-amine (CID 166877954) is (1Z)-N-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)-1-(1-hydrazinylethylidene)-8-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-2-benzazocin-6-amine.
What is the SMILES notation for (1Z)-N-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)-1-(1-hydrazinylethylidene)-8-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-2-benzazocin-6-amine?
The canonical SMILES for (1Z)-N-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)-1-(1-hydrazinylethylidene)-8-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-2-benzazocin-6-amine is CC1=CC(NC2CCCN/C(=C(/C)NN)c3ccc(C4=CCN(C(C)C)CC4)cc32)=CCC=C1F.
What is the InChIKey of (1Z)-N-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)-1-(1-hydrazinylethylidene)-8-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-2-benzazocin-6-amine?
The InChIKey is MGEXXAYPWHDALX-ANYBSYGZSA-N. The full InChI is InChI=1S/C29H40FN5/c1-19(2)35-15-12-22(13-16-35)23-10-11-25-26(18-23)28(9-6-14-32-29(25)21(4)34-31)33-24-7-5-8-27(30)20(3)17-24/h7-8,10-12,17-19,28,32-34H,5-6,9,13-16,31H2,1-4H3/b29-21-.
What are the key properties of (1Z)-N-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)-1-(1-hydrazinylethylidene)-8-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-2-benzazocin-6-amine?
(1Z)-N-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)-1-(1-hydrazinylethylidene)-8-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-2-benzazocin-6-amine has a molecular weight of 477.67 g/mol, XLogP of 5.44, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)-1-(1-hydrazinylethylidene)-8-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-2-benzazocin-6-amine is sourced from PubChem (CID 166877954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).